THEORY; MOLECULAR ORBITAL and MOLECULAR DYNAMYCS CALCULATION; SPECTROSCOPY
[NEW] B. K. Mishra et al., J. Chem. Theory Comput. 2012, DOI: 10.1021/ct300100h: Tuning the CH/pi Interaction by Different Substitutions in Benzene-Acetylene Complexes.
[NEW] C. Zhao et al., Cryst. Growth Des. 2012, DOI: 10.1021/cg201211e: CH/pi Interaction Induced Formation of Microtubes with Enhanced Emission.
[NEW] D. A. Obenchain et al., J. Phys. Chem. A 2011, 115, 12228-12234: C-H/pi Interactions in the CHBrF2/HCCH Weakly Bound Dimer.
[NEW] S. Tsuzuki et al., J. Phys. Chem. A 2011, 115, 11256-11262: Magnitude and Nature of Carbohydrate-Aromatic Interactions in Fucose-Phenol and Fucose-Indole Complexes: CCSD(T) Level Interaction Energy Calculations.
[NEW] S. J. Grabowski, P. Lipkowski, J. Phys. Chem. A 2011, 115, 4765-4773 Characteristics of X-H/pi Interactions: Ab Initio and QTAIM Studies.
[NEW] T. Ozawa et al., J. Comput. Chem. 2011, 32, 2774-2781: Importance of CH/pi Hydrogen Bonds in Recognition of the Core Motif in Proline-Recognition Domains: An Ab Initio Fragment Molecular Orbital Study.
[NEW] L. F. Elmuti et al., Phys. Chem. Chem. Phys. 2011, 13, 14043-14049: Observation of a double CH/pi interaction in the CH2ClFHCCH weakly bound complex.
[NEW] J. J. J. Dom et al., Phys. Chem. Chem. Phys. 2011, 13, 14142-14152, DOI: 10.1039/c1cp20693a: On the weakly CH/pi hydrogen bonded complexes of sevoflurane and benzene.
[NEW] S. Kozmon et al., Phys. Chem. Chem. Phys. 2011, 13, 14215-14222: Dispersion interactions of carbohydrates with condensate aromatic moieties: Theoretical study on the CH/π interaction additive properties.
[NEW] A. Fujii et al., Phys. Chem. Chem. Phys. 2011, 13, 14131-14141: Experimental and theoretical determination of the accurate CH/p
interaction energies in benzene/alkane clusters: correlation between interaction energy and polarizability.[NEW] M. P. D. Hatfield et al., J. Phys. Chem, B 2011, 114, 3028-3037: The CLN025 Decapeptide Retains a beta-Hairpin Conformation in Urea and Guanidinium Chloride.
[NEW] B. Michielsen et al., Phys. Chem. Chem. Phys. 2010, 12, 14034-14044: The complexes of halothane with benzene: the temperature dependent direction of the complexation shift of the aliphatic C-H stretching.
[NEW] M. P. D. Hatfield et al., J. Phys. Chem, B 2010, 114, 3028-3037: Molecular Dynamics Analysis of the Conformations of a beta-Hairpin Miniprotein.
[NEW] R. K. Raju et al., Phys. Chem. Chem. Phys. 2010, 12, 7117-7125: Modelling the binding of HIV-reverse transcriptase and nevirapine: an assessment of quantum mechanical and force field approaches and predictions of the effect of mutations on binding.
[NEW] B. Michielsen et al., Phys. Chem. Chem. Phys. 2010, 12, 14034-14044: The complexes of halothane with benzene: the temperature dependent direction of the complexation shift of the aliphatic C-H stretching.
[NEW] C. F. R. A. C. Lima et al., Phys. Chem. Chem. Phys. 2010, 12, 11228-11237: The role of aromatic interactions in the structure and energetics of benzyl ketones.
[NEW] J. M. Sexton et al., Phys. Chem. Chem. Phys. 2010, 12, 14263-14270: Characterization of CH/pi interactions in the structure of the CHClF2/HCCH weakly bound complex.
[NEW] S. O. N. Lill, J. Mol. Graph. Model. 2010, 29, 178-187: Evaluation of dispersion-corrected density functional theory (B3LYP-DCP) for compounds of biochemical interest .
[NEW] H. Suezawa et al., Bull. Chem. Soc. Jpn. 2010, 83, 802-808: CH/pi Interaction on the Structure of N-Substituted-4-phenyltetrahydroisoquinoline Derivatives.
[NEW] D. Quinonero et al., Dalton Trans. 2010, 39, 794-806: Experimental and computational study of the interplay between CH/π and anion/π interactions.
[NEW] W. Zierkiewicz, Chem. Phys. 2010, 373, 243-250: Modelling of interactions between volatile anaesthetics (halothane, enfurane) and aromatic compounds, ab initio study.
[NEW] M. N. A. Mohamed et al., Carbohyd. Res. 2010, 345, 1741-1751: MP2, density functional theory, and molecular mechanical calculations of CH/p and hydrogen bond interactions in a cellulose-binding module-cellulose model system.
[NEW] M. J. Plevin et al., Nature Chemsitry 2010, 2, 466-471: Direct detection of CH/pi nteractions in proteins.
[NEW] I.-H. Park, C. Li, J. Molec. Recogn. 2010, 23, 1-12: Characterization of molecular recognition of STAT3 SH2 domain inhibitors through molecular simulation.
[NEW] J. P. Yesudas et al., J. Mol. Model. 2010, DOI 10.1007/s00894-010-0736-2: Analysis of structural water and CH/pi interactions in HIV-1 protease and PTP1B complexes using a hydrogen bond prediction tool, HBPredicT.
[NEW] R. M. Kumar et al., J. Phys. Chem. A 2010, 114 , 4313-4324: Carbohydrate-Aromatic Interactions: The Role of Curvature on XH/pi Interactions.
R. C. Dey et al., J. Phys. Chem. A. 2009, 113, 10113-10118: CH/pi interaction in benzene and substituted derivatives with halomethane: a combined density functional and dispersion-corrected density functional study.
A. Gil et al., J . Phys. Chem. B. 2009, 113, 4907-4914: An analysis of the different behavior of DNA and RNA through the study of the mutual relationship between stacking and hydrogen bonding.
K. Ramirez-Gualito et al., J. Am. Chem. Soc. 2009, 131, 18129-18138: Enthalpic nature of the CH/pi interaction involved in the recognition of carbohydrates by aromatic compounds, confirmed by a novel interplay of NMR, calorimetry, and theoretical calculations.
S. Maity et al., Phys. Chem. Chem. Phys. 2009, 11, 9738-9743, DOI: 10.1039/b911926d: Infrared-optical double resonance spectroscopic measurements and high level ab initio calculations on a binary complex between phenylacetylene and borane-trimethylamine. Understanding the role of CH/pi interactions.
A. Ebrahimi et al., Chem. Phys. Lett. 2009, 478, 120-126: The role of H/pi interaction on some calculated NMR data.
M. Domagala, S. J. Grabowski, Chem. Phys. 2009, 363, 42-48: XH-pi and XH-N hydrogen bonds: Acetylene and hydrogen cyanide as proton acceptors.
C. Tanjaroon, S. G. Kukolich, J. Phys. Chem. A 2009, 113, 9185-9192: Measurements of the rotational spectra of phenol and 2-pyrone and computational studies of the H-bonded phenol-pyrone dimer.
C. D. Sherrill et al., J. Comput. Chem. 2009, 30, 2187-2193: Assessment of standard force field models against high-quality ab initio potential curves for prototypes of pi/pi, CH/pi, and SH/pi interactions.
R. Carrillo et al., Angew Chem. Int. Ed. 2009, 42, 7803-7808: Quantification of a CH-pi Interaction Responsible for Chiral Discrimination and Evaluation of its Contribution to Enantioselectivity.
R. Chandra et al., J. Phys. Chem. A 2009, 113, 10113-10118: CH/pi Interaction in Benzene and Substituted Derivatives with Halomethane. A Combined Density Functional and Dispersion-Corrected Density Functional Study.
J. J. J. Dom et al., Chem. Phys. Lett. 2009, 469, 85-89: The CH/pi interaction in the halothane/ethene complex: A cryosolution infrared and Raman study.
C. D. Sherrill et al., J. Comput. Chem., 2009, 10.1002/jcc.21226: Assessment of standard force field models against high-quality ab initio potential curves for prototypes of pi-pi, CH/pi, and SH/pi interactions.
O. Takahashi et al., Carbohydr. Res. 2009, 344, 1225-1229: Origin of the generalized anomeric effect: Possibility of the CH/n and CH/pi hydrogen bonds.
Z. Su et al., Chem. Phys. Lett. 2009, 471, 17-21: Carbohydrate/aromatic interactions: A computational and IR spectroscopic investigation of the complex, methyl alpha-l-fucopyranoside/toluene, isolated in the gas phase.
O. Takahashi et al., Tetrahedron 2009, 65, 3525-3528: The conformation of levopimaric acid investigated by high-level ab initio MO calculations. Possibility of the CH/pi hydrogen bond.
O. Takahashi et al., Bull. Chem. Soc. Jpn. 2009, 82, 272-276: The Origin of the Relative Stability of Axial Conformers of Cyclohexane and Cyclohexanone Derivatives: Importance of the CH/n and CH/pi Hydrogen Bonds.
A. Holme et al., J. Molec. Struc. 2009, 920, 387-392: Carbon 1s photoelectron spectroscopy of 1-pentyne conformers.
K. Sundararajan, N. Ramanathan. J. Molec. Struc. 2009, 920, 369-376: Acetylene/phenol complexes: A matrix isolation infrared and ab initio study.
S. Maity et al., Phys. Chem. Chem. Phys. 2009, 11, 9738 - 9743, DOI: 10.1039/b911926d: Infrared-optical double resonance spectroscopic measurements and high level ab initio calculations on a binary complex between phenylacetylene and borane-trimethylamine. Understanding the role of CH/pi interactions.
M. P. D. Hatfield et al., J. Phys. Chem. B 2008, 112, 3503-3508: Quantum Chemical Quantification of Weakly Polar Interaction Energies in the TC5b Miniprotein.
D. Quinonero et al., Theor. Chem. Acc. 2008, 120, 385-393: MP2 Study of synergistic effects between X-H/pi (X = C,N,O) and pi-pi interactions.
C. H. Suresh et al., J. Comput. Chem. 2008, 30, 1392-1404: Typical aromatic noncovalent interactions in proteins: A theoretical study using phenylalanine.
E. Cabaleiro-Lago et al., J. Chem. Phys. 2008, 198, 194311: Study of the interaction in clusters formed by phenol and CH3X (X=CN,F,Cl) molecules.
O. Takahashi et al., Tetrahedron 2008, 64, 5773-5778: Origin of the Axial-Alkyl Preference of (R)-alpha-Phellandrene and Related Compounds Investigated by High-Level Ab Initio MO Calculations. Importance of the CH/pi Hydrogen Bond.
O. Takahashi et al., Tetrahedron 2008, 64, 2433-2400: The Conformation of alkyl cyclohexanones and terpenic ketones. Interpretation for the“Alkylketone Effect”based on the CH/pi(C=O) hydrogen bond.
P. S. P. Silva et al., J. Molec. Struct. 2008, 888, 92-98: Density functional and X-ray diffraction studies of two polymorphs of N,N?,N?-triphenylguanidine.
R. K. Raju et al., Phys Chem Chem Phys. 2008, 10, 6500-6508: Carbohydrate-protein recognition probed by density functional theory and ab initio calculations including dispersive interactions.
A. Fujii et al., Phys. Chem. Chem. Phys. 2008,10, 2836 - 2843: Experimental and theoretical determination of the accurate interaction energies in benzene/halomethane: the unique nature of the activated CH/pi interaction of haloalkanes.
C. D. Anderson et al., Org. Lett. 2008; 10, 2749-2752: Origin of Enantioselection in Hetero-Diels-Alder Reactions Catalyzed by Naphthyl-TADDOL.
T. Ozawa, K. Okazaki, J. Comput. Chem. 2008, 29, 2656-2666, DOI 10.1002/jcc.20998: CH/pi hydrogen bonds determine the selectivity of the Src homology 2 domeain to tyrosine phosphotyrosyl peptides: An ab initio fragment molecular orbital study.
E. Sanchez-Garcia et al, Chem. Phys. 2008, 343, 168-185: Ab initio and matrix isolation study of the acetylene? furan dimer.
O. Takahashi et al., Tetrahedron 2008, 64, 2433-2440: The Conformation of alkyl cyclohexanones and terpenic ketones. Interpretation for the “Alkylketone Effect” based on the CH/pi(C=O) hydrogen bond.
A. Frontera et al., New J. Chem. 2007, 31, 556-560: MP2 study of cooperative effects between cation/π, anion/π and π/π interactions.
S. J. Grabowski, J. Phys. Chem. A 2007, 111, 3387-3393: Hydrogen Bonds with and Electrons as the Multicenter Proton Acceptors: High Level ab Initio Calculations.
A. Gil et al., J. Phys. Chem. B 2007, 111, 9372-9379: CH/pi interactions in DNA and proteins. A theoretical study.
A. Tekin, G. Jansen, Phys. Chem. Chem. Phys. 2007, 9, 1680-1687: How accurate is the density functional theory combined with symmetry-adapted perturbation theory approach for CH-pi and pi-pi interactions? A comparison to supermolecular calculation for the acetylene-benzene dimer.
S. Chervenkov et al., Phys. Chem. Chem. Phys. 2007, 9, 837-845: Evidence for a C-H/pi type weak interaction: 1:1 complex of styrene with acetylene studied by mass selective high-resolution UV spectroscopy and ab initio calculations.
M. S. Sujatha et al., J. Molec. Struct. THEOCHEM 2007, 814, 11-24: MP2/6-311++G(d,p) study on galactose?aromatic residue analog complexes in different position-orientations of the saccharide relative to aromatic residue.
J. Ran, M.-W. Wong, J. Phys. Chem. A 2006, 110, 9702-9729: Saturated hydrocarbon-benzene complexes: theoretical study of cooperative CH/pi interactions.
K. Sundararajan, K. S. Viswanathan, J. Molec. Struct. 2006, 798, 109-116: A matrix isolation and ab initio study of the C2H2-MeOH complex.
A. Kerzmann et al., J. Chem. Inf. Model. 2006, 46, 1635-1642: SLICK - Scoring and energy functions for protein - Carbohydrate interactions.
A. L. Ringer et al., J. Phys. Chem. A 2006, DOI: 10.1021/jp062740l: Aliphatic CH/pi interactions: Methane-benzene, methane-phenol, and methane-indole complexes.
V. Spiwok et al., J. Computer-Aided Molec. Design 2006, 19, 887-901: Modelling of carbohydrate-aromatic interactions: ab initio energetics and force field performance.
G. Toth, A. Borics, Biochemistry 2006, 45, 6606-6614: Closing of the flaps of HIV-I protease induced by substrate binding: A model of a flap closing mechanism in retroviaral aspartic proteases.
Y. Zhao et al., J. Phys. Chem. B 2005, 109, 19046-19051: How well can Density Functional methods describe hydrogen bonds to pi-acceptors?
M. O. Sinnokrot, C. D. Sherrill, J. Phys. Chem. A 2006, 110, 10656-10668: High-Accuracy Quantum Mechanical Studies of pi-pi Interactions in Benzene Dimers.
K. Shibasaki et al., J. Phys. Chem. A 2006, 110, 4397-4404: Magnitude of the CH/pi interaction in the gas phase: Experimental and theoretical determination of the accurate interaction energy in benzene-methane.
R. Giudic et al., J. Molec. Struct. 2006, 786, 65-67: The rotational spectrum and heavy-atom-planar structure of propargyl benzene (3-phenyl-1-propyne).
R. Parthasarathi et al., J. Phys. Chem. A 2006, 110, 3349-3351: Hydrogen bonding without borders: An atoms-in-molecules perspective.
M. K. Milcic et al., Inorg. Chim. Acta 2006, 359, 4427-4430: CH/pi interactions of pi-system of acetylacetonato chelate ring: Comparison of CH/pi interactions of Ni(II)-acetylacetonato chelate and benzene rings.
A. Pawlukojc et al., Spectrochim. Acta, A 2006, 63, 766-773: Low frequency internal modes of 1,2,4,5-tetramethylbenzene, tetramethylpyrazine and tetramethyl-1,4-benzoquinone: INS, Raman, infrared and theoretical DFT studies.
G. Toth, A. Borics, J. Mol. Graphics, Modelling 2005, in press: Flap opening mechanis of HIV-I protease.
J. Vondrasek et al., J. Am. Chem. Soc. 2005, 127, 2615-2619: Unexpectedly strong energy stabilization inside the hydrophobic core of small protein rubredoxin mediated by aromatic residues; Correlated ab initio quantum chemical calculations.
J. C. Lopez et al., Angew. Chem. Int. Ed. 2005, 45, 290-293: The CH hydrogen bond in the benzene-trifluoromethane adduct: a rotational study.
C. G. Pozzi et al., J. Molec. Struct. 2005, 753, 173-181: Close shell interactions in 3-ethoxycarbonyl-4-hydroxy-6-methoxymethyleneoxy-1-methyl-2-quinolone: 100 K single crystal neutron diffraction study and ab initio calculations.
Y. Kobayashi, K. Saigo, J. Am. Chem. Soc. 2005,127, 15054-15060: Periodic ab initio approach for the cooperative effect of CH/pi interaction in crystals: Relative energy of CH/pi and hydrogen-bonding interactions.
F. B. Kaynak et al., J. Mol. Struct. 2005, 740, 213-221: New N'-alkylidene/cycloalkylidene derivatives of 5-methyl-3-phenyl-1H-indole-2-carbohydrazide: synthesis, crystal structure, and quantum mechanical calculations.
A. T. Macias, A. D. MacKerell Jr., J. Comput. Chem. 2005, 26, 1452-1463: CH/pi interactions involving aromatic amino acids: Refinement of the CHARMM tryptophan force field.
J. Parada et al., Polyhedron 2005, 24, 1002-1006: Sucrose bis(1,10-phenanthroline) cobalt(III). Comparison of semi-empirical and ab initio geometrical optimizations.
M. S. Sujatha et al., Biochemistry 2005, 44 , 8554 -8562: Insights into the role of the aromatic residue in galactose-binding sites: MP2/6-311G++** study on galactose- and glucose-aromatic residue analogue complexes.
M. Fernandez-Alonso et al., J. Am. Chem. Soc. 2005,127, 7379-7386: Molecular recognition of saccharides by proteins. Insights on the origin of the carbohydrate-aromatic interactions.
E.-C. Lee et al., J. Am. Chem. Soc. 2005,127, 4530-4537: Substituent effects on the edge-to-face aromatic interactions.
J. Vondrasek et al., J. Am. Chem. Soc. 2005,127, 2615-2619: Unexpectedly strong energy stabilization inside the hydrophobic core of small protein rubredoxin mediated by aromatic residues: Correlated ab initio quantum chemical calculations.
L. Orian et al., J. Organomet. Chem. 2005, 690, 482-492: Molecular conformations and pi-hydrogen bonds in anti- and syn-binuclear Rh(I) complexes of as-indacene-diide: a computational study.
G. Drudis-Sole et al., Chem. Eur. J. 2005, 11, 1017-1029: A QM/MM study of the asymmetric dihydroxylation of terminal aliphatic n-alkenes with OsO4(DHQD)2PYDZ: Enantioselectivity as a function of chain length.
P. Munshi, T. N. Guru Row, J. Phys. Chem. A 2005, 109, 659-672: Exploring the lower limit in hydrogen bonds: analysis of weak CH-O and CH-pi interactions in substituted coumarins from charge density analysis.
J. Oddershede, S. Larsen, J. Phys. Chem. A 2004, 108, 1057-1063: Charge Density Study of Naphthalene Based on X-ray Diffraction Data at Four Different Temperatures and Theoretical Calculations.
E. Sanchez-Garcia et al., J. Phys. Chem. A 2004, 108, 11846-11854. 10.1021/jp0485082: 1:2 Formic Acid/Acetylene Complexes: Ab Initio and Matrix Isolation Studies of Weakly Interacting Systems.
V. Spiwok et al., Carbohydr. Res. 2004, 339, 2275-2280: Role of CH/pi interactions in substrate binding by Escherichia coli beta-galactosidase.
T. K. Manojkumar et al., J. Chem. Phys. 2004, 121, 841- 846: p-benzoquinone-benzene clusters as potential nanomechanical devices: A theoretical study.
M. S. Sujatha et al., Protein Sci. 2004, 13, 2502-2512: Energetics of galactose- and glucose-aromatic amino acid interactions: Implications for binding in galactose-specific proteins.
A. Bagno, G. Saielli, J. Phys. Org. Chem. A 2004, 17, 945-950: Calculation of NMR parameters in van der Waals complexes involving organic systems and xenon.
A. Fujii et al., J. Phys. Chem. A 2004, 108, 2652-2658: A molecular cluster study on activated CH/pi interactions: infrared spectroscopy of aromatic molecule-acetylene clusters.
G. L. Grunewald et al., J. Comput. Chem. 2004, 9, 315-326: Conformational preferences in alkylbenzenes and aryl-alkylamines: A comparative study using CAMSEQ, MM2 and molecular dynamics methods.
S. Grimme, Chem. Eur. J. 2004, 10, 3423-3429: On the importance of electron correlation effects for the pi-pi interactions in cyclophanes.
T. K. Manojkumar et al., J. Chem. Phys. 2004, 121, 841-846: p-benzoquinone-benzene clusters as potential nanomechanical devices: A theoretical study.
O. Takahashi et al., Eur. J. Org. Chem. 2004, 2398-2403: The conformation of alkyl benzyl alcohols studied by ab initio MO calculations. Comparison with IR and NMR spectral data. [See page 'Our papers' for Abstract]
M. Linares et al., J. Mol. Struct. (Theochem) 2004, 680, 169-180: Theoretical study of the intramolecular CH/pi interaction effect on rotation energy barriers in 1-pentene, 2,2'-diisopropyl biphenyl and some amino and nitro derivatives.
O. Takahashi et al., New J. Chem. 2004, 28, 355-360: Origin of the diastereofacial selectivity in the nucleophilic addition to chiral acyclic ketones. An ab initio MO study. [See page 'Our papers' for Abstract]
S. Re, S. Nagase, Chem. Commun. 2004, 658－659: How is the CH/pi interaction important for molecular recognition?
V. Kulsak et al., Chem.& Biol. 2003, 10, 331-340: Sexual Attraction in the Silkworm Moth: Nature of Binding of Bombykol in Pheromone Binding Protein - An Ab Initio Study.
O. Takahashi et al., Bull. Chem. Soc. Jpn. 2003, 76, 2167-2173: The conformation of 1-alkyl-2-phenylethylpropan-1-ols studied by ab Iinitio MO calculations. Relevance of the CH/pi and OH/pi hydrogen bonds. [See page 'Our papers' for Abstract]
C. Ramos et al., J. Phys. Chem. A 2003, 107, 10280-10287: The spectroscopic consequences of C-H/pi bonding: C6H6-(C4H2)n clusters with n = 1 and 2.
O.Takahashi et al., New J. Chem. 2003, 27, 1639-1643: The alkyl/phenyl-folded conformation of alkyl 1-phenylethyl sulphides and sulphones as evidenced by ab initio MO calculations. Implication to the 1,2-asymmetric induction. [See page 'Our papers' for Abstract]
R. Boese et al., Helv. Chim. Acta 2003, 86, 1085-1100: Cocrystallization with acetylene: The 1:1 complex wtih benzene: Crystal growth, X-ray diffraction and molecular similations.
S. S. Panja, T. Chakraborty, J. Chem. Phys. 2003,118, 6200-6204: Conformational stability of allylbenzene: A combined study by dispersed fluorescence spectroscopy and quantum chemistry calculation.
O. Takahashi et al., Chem. Eur. J. 2003, 9, 756-762: Prevalence of the alkyl/phenyl-folded conformation in benzylic compounds, C6H5CH2-X-R (X = O, CH2, CO, S, SO, SO2): Significance of the CH/pi interaction as evidenced by high level ab Initio MO calculations. [See page 'Our papers' for Abstract]
O. Takahashi et al., Chem. Phys. Lett. 2003, 378, 509-515: Substituent effect of intermolecular CH/pi interaction as evidenced by ab initio molecular orbital calculations: C6H6-C2H3X (X = H, F, Cl, Br, and OH).
O. Takahashi et al., Bull. Chem. Soc. Jpn. 2003, 76, 369-374: General preference for alkyl/phenyl folded conformations. Relevance of the CH/pi and CH/O interactions to stereochemistry as evidenced by ab Initio MO calculations. [See page 'Our papers' for Abstract]
F. Ugozzoli et al., New J. Chem. 2002, 26, 1718-1723: CH/pi interaction between benzene and model neutral organic molecules bearing acid CH groups.
G. Ujaque et al., Chem. Eur. J. 2002, 8, 3423-3430: The origin of endo stereoselectivity in the hetero-Diels-Alder reactions of aldehydes with ortho-xylylenes: CH-pi, pi-pi, and steric effects on stereoselectivity.
J. Ribas et al., J. Org. Chem. 2002, 67, 7057-7065: Theoretical study of alkyl-pi and aryl-pi interactions. Reconciling theory and experiment.
S. Scheiner and S. J. Grabowski, J. Molec. Struct. 2002, 615, 209-218: Acetylene as potential hydrogen-bond proton acceptor.
K. Sundararajan et al., J. Molec. Struct. 2002, 613, 209-222: H-pi complexes of acetylene/benzene: A matrix isolation and computational study.
S. Tsuzuki et al., J. Phys. Chem. A 2002, 106, 4423-4428: The interaction of benzene with chloro- and fluoromethanes: Effects of halogenation on CH/pi interaction.
S. Fomine et al., J. Phys. Chem. A 2002, 106, 3941-3946: Local MP2 studies of naphthalene, indole, and 2,3-benzofuran dimers.A. Bagno et al., Chem., Eur. J. 2002, 8, 2047-2056: Through-space spin-spin coupling in van der Waals dimers and CH/pi interacting systems. An ab initio and DFT study.
K. Sundararajan et al., J. Phys. Chem. A, 2002, 106, 1504-1510: H-pi complexes of acetylene-ethylene: A matrix isolation and computational study.
O. Takahashi et al., Bull. Chem. Soc. Jpn. 2002, 75, 1777-1783: The conformation of 2-phenylpropionaldehyde and alkyl 1-phenylethyl ketones as evidenced by ab initio calculations. Relevance of the CH/pi and CH/O interactions in stereochemistry. [See page 'Our papers' for Abstract]
S. Tsuzuki et al., J. Am. Chem. Soc. 2002, 124, 102-112: Origin of attraction and directionality of the pi/pi interaction: Model chemistry calculations of benzene dimer interaction .
K. A. Atticks et al., Int. J. Quant. Chem. 2002, 90, 1440-1447: Structure and relative energies of the conformers of n-butyl cyanide and 5-hexynenitrile.
K. A. Atticks et al., Int. J. Quant. Chem. 2001, 85, 514-519: Three conformers observed and characterized in 1-hexyne.
M. P. M. Marques et al., J. Phys. Chem. A, 2001, 105, 5292-5297: Evidence of C-H/O hydrogen bonds in liquid 4-ethoxybenzaldehyde by NMR and vibrational spectroscopies.
P. Tarakeshwar et al., J. Am. Chem. Soc. 2001, 123, 3323-3331: Olefinic vs aromatic pi-H interaction: A theoretical investigation of the nature of interaction of firstrow hydrides with ethene and benzene.O. Takahashi et al., Bull. Chem. Soc. Jpn. 2001, 74, 2421-2430: Hydrogen-bond-like nature of the CH/pi interaction as evidenced by crystallographic database analyses and ab initio molecular orbital calculations. [See page 'Our papers' for Abstract]
M. Yamakawa et al., Angew. Chem., Intern. Ed. 2001, 40, 2818-2821: CH/pi attraction: The origin of enantioselectivity in transfer hydrogenation of aromatic carbonyl compounds catalyzed by chiral eta6-arene-ruthenium(II) complexes.
S. Tsuzuki et al., J. Chem. Soc., Perkin Trans. 2 2001, 1951-1955: Effects of CH/O and CH/pi interactions on the conformational preference of a crownophane core unit.
A. Bagno et al., Angew. Chem., Intern. Ed. 2001, 40, 2532-2534: DFT calculation of intermolecular nuclear spin-spin coupling in van der Waals dimers.
K.-S. Kim et al., Chem. Rev. 2000, 100, 4145-4185: Molecular clusters of pi-systems: Theoretical studies of structures, spectra, and origin of interaction energies. [REVIEW]
S. Tsuzuki et al., J. Am. Chem. Soc. 2000, 122, 3746-3753: The magnitude of the CH/pi interaction between benzene and some model hydrocarbons.
M. Oki et al., Bull. Chem. Soc. Jpn., 2000, 73, 2221-2230: Benzene-ethene interactions as studied by ab initio calculations.
M. J. Calhorda, Chem. Commun. 2000, 801-809: Weak hydrogen bonds: theoretical studies. [REVIEW]
M. Hirota et al., J. Phys. Org. Chem. 2000, 13, 620-623: Intramolecular CH/pi Interaction. Substituent effect as a probe for hydrogen bond-like character.
J. J. Novoa, F. Mota, Chem. Phys. Lett. 2000, 318, 345-354: The CH-pi bonds: strength, identification, and hydrogen-bonded nature: a theoretical study.
E. D. Jemmis et al., J. Mol. Struct. 2000, 556, 315-320: C-H pi interactions involving acetylene: an ab initio MO study.
O. Dmitrenko et al., J. Molec. Struct.: THEOCHEM 2000, 530, 85-96: Ab initio study of conformational stability in previtamin D, vitamin D and related model compounds.
S. Tsuzuki et al., J. Phys. Chem. A 1999, 103, 8265-8271: High-level ab initio calculations of interaction energies of C2H4-CH4 and C2H6-CH4 dimers: A model study of CH/pi interaction.
B. J. McNelis et al., J. Chem. Soc., Dalton Trans. 1999, 1831-1834: Design, synthesis and crystal structure of a copper dimetallocyclophane complex exhibiting unique rotational isomerism.
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