Evaluation of classical potential functions for hydrogen bonding in 7-azaindole and 1-azacarbazole complexes

Keywords

Ab initio, Chemistry, Hydrogen bond, Wave function, Computational chemistry

References

• 7-Azaindole and its clusters with argon, methane, water, ammonia, and alcohols: molecular geometry, cluster geometry, and nature of the first excited singlet electronic stateSeong K. Kim, E. R. Bernstein — 1990
• Hydrogen Bonding: A Theoretical PerspectiveSteve Scheiner — 1997
• High‐Temperature Equation of State by a Perturbation Method. I. Nonpolar GasesRobert Zwanzig — 1954
• Spectroscopy and Fluorescence Lifetimes of Jet-Cooled 7-Azaindole: Electronic States and Solvent Complex GeometryYuhui Huang, Steven F. Arnold, Mark Sulkes — 1996
• Solvation and the Excited-State Tautomerization of 7-Azaindole and 1-Azacarbazole: Computer Simulations in Water and Alcohol SolventsScot Mente, Mark Maroncelli — 1998
• Monohydrate catalysis of excited-state double-proton transfer in 7-azaindolePi‐Tai Chou, Marty L. Martinez, William C. Cooper — 1992
• Excited-state double proton transfer in 1-azacarbazole hydrogen-bonded dimersChen‐Pin Chang, Nahid Shabestary, M. Ashraf El‐Bayoumi — 1980
• Excited-state double proton transfer in heterodimers of 1-azacarbacoleJerzy Sepioł, Urs P. Wild — 1982
• OPLS potential functions for nucleotide bases. Relative association constants of hydrogen-bonded base pairs in chloroformJulianto Pranata, Scott G. Wierschke, William L. Jorgensen — 1991
• Photophysics and Biological Applications of 7-Azaindole and Its AnalogsA. V. Smirnov, Douglas S. English, Rebecca L. Rich — 1997
• Free energy calculations on the relative solvation free energies of benzene, anisole and 1,2,3-trimethoxybenzene : theoretical and experimental analysis of aromatic methoxy solvationLee F. Kuyper, R. Hunter, David Ashton — 1991
• Solvent-mediated proton transfer. The roles of solvent structure and dynamics on the excited-state tautomerization of 7-azaindole/alcohol complexesDale McMorrow, Thijs J. Aartsma — 1986
• Optimized intermolecular potential functions for liquid alcoholsWilliam L. Jorgensen — 1986
• 7-Azaindole-Assisted Lactam-Lactim Tautomerization via Excited-State Double Proton TransferPi‐Tai Chou, Ching‐Yen Wei, Chen‐Pin Chang — 1995
• Dynamics of double-proton-transfer reaction in the excited-state model hydrogen-bonded base pairsKiyokazu Fuke, Koji Kaya — 1989
• Hydrogen Transfer in 7-AzaindoleMark S. Gordon — 1996
• Excited-state double proton transfer in 1-azacarbazole-alcohol complexesJacek Waluk, S. J. Komorowski, Jerzy Herbich — 1986
• Acid Catalysis of Excited-State Double-Proton Transfer in 7-AzaindoleChen‐Pin Chang, Hwang Wen-Chi, Kuo Meng-Shin — 1994
• STRUCTURE AND THERMODYNAMICS OF 7-AZAINDOLE HYDROGEN-BONDED COMPLEXESPi‐Tai Chou, Ching‐Yen Wei, Chen‐Pin Chang — 1995
• Monte Carlo simulation of differences in free energies of hydrationWilliam L. Jorgensen, Ch. Ravimohan — 1985

Cited by

• In search for phototautomerization in solid dipyrido[2,3-a:3', 2'-i]carbazoleJerzy Herbich, Michał Kijak, Roman Luboradzki — 2002
• Ground and singlet excited state hydrogen-bonding interactions between 1-azacarbazole and amidesManuel Galán, Carmen Carmona, Pilar Guardado — 2002
• 2-(2?-Pyridyl)pyrroles: Part I. Structure and energetics of pyridylpyrroles, their dimers, complexes and excited statesElectronic supplementary information (ESI) available: NOESY spectra for Me2PyrPy and 1?1 Me2PyrPy?MeOH (Figs. 1S and 2S). See http://www.rsc.org/suppdata/cp/b4/b401824a/Sarah J. Schmidtke, Laura A. MacManus‐Spencer, J.J. Klappa — 2004
• From the Gas Phase to a Lipid Membrane Environment: DFT and MD Simulations of Structure and Dynamics of Hydrogen-Bonded Solvates of Bifunctional Heteroazaaromatic CompoundsA. Kyrychenko, J. Waluk — 2010
• Prototropic Tautomerism of Heterocycles: Heteroaromatic Tautomerism—General Overview and MethodologyJ. Elguero, A. Katritzky, O. Denisko — 2000

Related papers

• The analysis and understanding of ionisation phenomena: ab initio molecular wavefunctionsPaul S. Bagus, C. J. Nelin, Klaus Hermann — 1986
• Internal Rotation Barriers for Hydrazine and Hydroxylamine from Ab Initio LCAO—MO—SCF WavefunctionsWilliam H. Fink, Dorothy C. Pan, Leland C. Allen — 1967
• Reply Ab initio vibrational raman spectra of small ring molecules: Examples that warrant reevaluation of a scaling themePrasad L. Polavarapu — 1989
• Thermoelectric properties of p-type LiZnSb : Assessment of ab initio calculationsEric S. Toberer, Andrew F. May, Cidney J. Scanlon — 2009
• Accurate line intensities for water transitions in the infrared: Comparison of theory and experimentManfred Birk, Georg Wagner, Joep Loos — 2017
• PE AND UV SPECTRA OF LINEAR AND CYCLIC POLYSILANES AND ASSIGNMENT BY AB INITIO CALCULATIONSHarald Stüger, Edwin Hengge, Rudolf Janoschek — 1990
• The Role of Ylides in the Chlorination of Unsymmetrical Sulfides: An Ab Initio Molecular Orbital StudyMichael A. Potvin, Belquis Mothana, L. Albrecht — 2005