[1]
|
McGaughey, G.B., Gagne, M. and Rappe, A.K. (1998) π-Stacking Interactions Alive and Well in Proteins. Journal of Biological Chemistry, 273, 15458.
https://doi.org/10.1074/jbc.273.25.15458
|
[2]
|
Grimme, S. (2003) Improved Second-Order Moller-Plesset Perturbation Theory by Separate Scaling of Parallel-and Antiparallel-Spin Pair Correlation Energies. Journal of Chemical Physics, 118, 9095-9102. https://doi.org/10.1063/1.1569242
|
[3]
|
Janet, E. and Bene, D. (1988) Ab initio Molecular Orbital Study of the Structures and Energies of Neutral and Charged Bimolecular Complexes of Water with the Hydrides AHn (A = Nitrogen, Oxygen, Fluorine, Phosphorus, Sulfur, and Chlorine). Journal of Physical Chemistry A, 92, 2874-2880.
https://doi.org/10.1021/j100321a035
|
[4]
|
McDonald, D.Q. and Still, W.C. (1994) Conformational Free Energies from Simulation: Stochastic Dynamics/Monte Carlo Simulations of a Homologous Series of Gellman’s Diamides. Journal of the American Chemical Society, 116, 11550-11553.
https://doi.org/10.1021/ja00104a039
|
[5]
|
Hobza, P. and Zahradnik, R. (1988) Intermolecular Inter-Actions between Medium-Sized Systems. Nonempirical and Empirical Calculations of Interaction Energies. Successes and Failures. Chemical Review, 88, 871-897.
https://doi.org/10.1021/cr00088a004
|
[6]
|
Hobza, P., Sponer, J. and Leszczynski, J. (1997) Comment on Electron-Correlated Calculations of Electric Properties of Nucleic Acid Bases. Journal of Physical Chemistry B, 101, 8038-8039. https://doi.org/10.1021/jp970622f
|
[7]
|
AlShamaileh, E. (2014) DFT Study of Monochlorinated Pyrene Compounds. Computational Chemistry, 2, 43-49. https://doi.org/10.4236/cc.2014.23006
|
[8]
|
Wang, D.-F. and Wu, Y.-D. (2004) Density Functional Theory Studies of β-Substituent Effect on Conformational Preference and Anion Binding Ability of calix[4]pyrroles. Commemorative Issue in Honor of Prof. Chengye Yuan on the Occasion of His 80th Anniversary, 2004, 96-110.
|
[9]
|
Sinnokrot, M.O., Sinnokrot, E.F. and Valeev, C.D. (2002) Sherrill, Estimates of the Ab Initio Limit for π-π Interactions:? The Benzene Dimer. Journal of the American Chemical Society, 124, 10887. https://doi.org/10.1021/ja025896h
|
[10]
|
Sinnokrot, M.O. and Sherill, C.D. (2004) Highly Accurate Coupled Cluster Potential Energy Curves for the Benzene Dimer:? Sandwich, T-Shaped, and Parallel-Displaced Configurations. The Journal of Physical Chemistry A, 108, 10200.
https://doi.org/10.1021/jp0469517
|
[11]
|
Jurecka, P. and Hobza, P. (2003) True Stabilization Energies for the Optimal Planar Hydrogen-Bonded and Stacked Structures of Guanine…Cytosine, Adenine…Thymine, and Their 9-and 1-Methyl Derivatives:? Complete Basis Set Calculations at the MP2 and CCSD(T) Levels and Comparison with Experiment. Journal of the American Chemical Society, 125, 15608. https://doi.org/10.1021/ja036611j
|
[12]
|
Ebata, T., Fujii, A. and Mikami, N. (1998) An Infrared Study of π-Hydrogen Bonds in Micro-Solvated Phenol:? OH Stretching Vibrations of Phenol-X (X = C6H6, C2H4, and C2H2) Clusters in the Neutral and Cationic Ground States. International Reviews in Physical Chemistry, 17, 331. https://doi.org/10.1080/014423598230081
|
[13]
|
Feller, D. and Feyereisen, M.W. (1993) Computational Study of Hydrogen Bonding in Phenol-Acetonitrile-Water Clusters. Journal of Computational Chemistry, 14, 1027. https://doi.org/10.1002/jcc.540140904
|
[14]
|
Watanabe, T., Ebata, T., Fujii, M. and Mikami, N. (1993) Infrared Spectroscopy of OH Stretching Vibrations of Hydrogen-Bonded tropolone-(H2O)n (n=1-3) and tropolone-(CH3OH)n (n=1 and 2) Clusters. Chemical Physics Letters, 115, 347.
|
[15]
|
Oikawa, A., Abe, H., Mikami, N. and Ito, M. (1993) Structure and Vibrations of phenol(H2O)2. The Journal of Physical Chemistry, 87, 1027.
|
[16]
|
Gerhards, M. and Kleinermanns, K. (1995) Structure and Vibrations of Phenol(H2O)2. The Journal of Chemical Physics, 103, 7392-7400.
https://doi.org/10.1063/1.470310
|
[17]
|
Fang, W. and Liu, R.-Z. (2000) Theoretical Characterization of the Structures and Properties of Phenol-(H2O)2 Complexes. Journal of Chemical Physics, 113, 5253-5258. https://doi.org/10.1063/1.1290017
|
[18]
|
Watanabe, T., Ebata, T., Tanabe, S. and Mikami, N. (1996) Picosecond IR-UV Pump-Probe Spectroscopic Study of the Dynamics of the Vibrational Relaxation of Jet-Cooled Phenol. I. Intramolecular Vibrational Energy Redistribution of the OH and CH Stretching Vibrations of Bare Phenol. The Journal of Chemical Physics, 105, 408. https://doi.org/10.1063/1.471917
|
[19]
|
Watanabe, H. and Iwata, I. (1997) A Study on the Structure of Water in an Aqueous Solution by the Solvent Effect on a Volume Phase Transition of N-isopropylacrylamide Gel and Low-Frequency Raman Spectroscopy. The Journal of Chemical Physics, 107, 5890. https://doi.org/10.1063/1.474314
|
[20]
|
Ebata, T., Fujii, A. and Mikami, N. (1996) IR Mass-Resolved Spectroscopy of Complexes without Chromophore: Cyclohexanol?(H2O)n, n = 1-3 and Cyclohexanol Dimer. International Journal of Mass Spectrometry, 159, 111.
https://doi.org/10.1016/S0168-1176(96)04445-X
|
[21]
|
Janzen, Ch., Spangenberg, D., Roth, W. and Kleinermanns, K. (1999) Hydrogen Bonding in Aromatic Alcohol-Water Clusters: A Brief Review. The Journal of Chemical Physics, 110, 9898. https://doi.org/10.1063/1.478863
|
[22]
|
Jansen, Ch. and Gerhards, M. (2001) Structures and Rearrangement Reactions of 4-aminophenol(H2O)1+ and 3-aminophenol(H2O)1+ clusters. The Journal of Chemical Physics, 115, 5445. https://doi.org/10.1063/1.1394753
|
[23]
|
Ahn, D.-S., et al. (2003) Hydrogen Bonding in Aromatic Alcohol-Water Clusters: A Brief Review. Bulletin of the Korean Chemical Society, 24, 695-702.
https://doi.org/10.5012/bkcs.2003.24.6.695
|
[24]
|
Dimitrova, Y. (1998) Theoretical Study of Structures and Stabilities of Hydrogen-Bonded Phenol—Water Complexes. Journal of Molecular Structure (Theochem), 455, 9. https://doi.org/10.1016/S0166-1280(98)00237-1
|
[25]
|
Gibson, Douglas, J. and van Mourik, T. (2001) Stacking with the Unnatural DNA Base 6-ethynylpyridone. Chemical Physics Letters, 668, 7-13.
https://doi.org/10.1016/j.cplett.2016.12.009
|
[26]
|
Benoit, D.M. and Clary, D.C. (2000) Quantum Simulation of Phenol—Water Clusters. The Journal of Physical Chemistry A, 104, 5590-5599.
https://doi.org/10.1021/jp994420q
|
[27]
|
Benoit, D.M. and Chavagnac, A.X. and Clary, D.C. (1998) Quaternion Formulation of Diffusion Quantum Monte Carlo for the Rotation of Rigid Molecules in Clusters. Chemical Physics Letters, 283, 269. https://doi.org/10.1016/S0009-2614(97)01396-1
|
[28]
|
Yi, M. and Scheiner, S. (1996) Proton Transfer in the [phenol-NH3]+system: An Experimental and Ab initio Study. Chemical Physics Letters, 262, 567.
https://doi.org/10.1016/S0009-2614(96)01135-9
|
[29]
|
Brutschy, B. (1992) Application of Lanthanide Reagents in Organic Synthesis. Chemical Reviews, 92, 1567. https://doi.org/10.1021/cr00015a005
|
[30]
|
Dopfer, O., Reiser, G., Muller-Dethlefs, K., Schlag, E.W. and Colson, S.D. (1994) Watching Proton Transfer in Real Time: Ultrafast Photoionization-Induced Proton Transfer in Phenol-Ammonia Complex Cation. The Journal of Chemical Physics, 101, 974. https://doi.org/10.1063/1.467752
|
[31]
|
Dopfer, O. and Muller-Dethlefs, K. (1994) Noncovalent Interactions: A Challenge for Experiment and Theory. The Journal of Chemical Physics, 101, 8508.
https://doi.org/10.1063/1.468111
|
[32]
|
Suzuki, Y., et al. (1997) A Study on the Structure of Water in an Aqueous Solution by the Solvent Effect on a Volume Phase Transition of N-Isopropylacrylamide Gel and Low-Frequency Raman Spectroscopy. The Journal of Chemical Physics, 107, 5890-5897. https://doi.org/10.1063/1.474314
|
[33]
|
Lipert, R.J. and Colson, S.D. (1988) Theoretical Characterization of the Excited-State Structures and Properties of Phenol and Its One-Water Complex. The Journal of Chemical Physics, 89, 4579. https://doi.org/10.1063/1.454798
|
[34]
|
Solgadi, D., Jouvet, C. and Tramer, A. (1988) Picosecond Measurements of Phenol Excited-State Proton Transfer in Clusters. I. Solvent Basicity and Cluster Size Effects. The Journal of Chemical Physics, 92, 3313.
https://doi.org/10.1021/j100323a001
|
[35]
|
Jouvet, C., Lardeux-Dedonder, C., Richard-Viard, M., Solgadi, D. and Tramer, A. (1990) Excited-State Proton Transfer in Gas-Phase Clusters: 2-Naphthol-(NH3)n. The Journal of Chemical Physics, 94, 5041. https://doi.org/10.1021/j100375a051
|
[36]
|
Steadman, J. and Syage, J.A. (1991) C2-symmetric bis(phospholanes) and Their Use in Highly Enantioselective Hydrogenation Reactions. Journal of the American Chemical Society, 113, 6786. https://doi.org/10.1021/ja00018a011
|
[37]
|
Syage, J.A. and Steadman J. (1992) Photochemistry of phenol-(NH3)n Clusters: Solvent Effect on a Radical Cleavage of an OH Bond in an Electronically Excited State and Intracluster Reactions in the Product NH4(NH3)n-1(n-5). The Journal of Chemical Physics, 96, 9606. https://doi.org/10.1021/j100203a009
|
[38]
|
Mikami, N., Okabe, A. and Suzuki, I. (1988) Photodissociation of the Hydrogen-Bonded [phenol-ammonia]+ heterodimer ion. The Journal of Chemical Physics, 92, 1858. https://doi.org/10.1021/j100318a033
|
[39]
|
Mikami, N., Sato, S. and Ishigaki, M. (1993) Zero-Kinetic-Energy Photoelectron Spectroscopy of the Hydrogen-Bonded Phenol-Water Complex. Chemical Physics Letters, 202, 431. https://doi.org/10.1016/0009-2614(93)90066-A
|
[40]
|
Sawamura, T., Fujii, A., Sato, S., Ebata, T. and Mikami, N. (1996) Size Dependence of Intracluster Proton Transfer of Phenol-(H2O)n (n = 1-4) Cations. The Journal of Chemical Physics, 100, 8131. https://doi.org/10.1021/jp952622q
|
[41]
|
Parthasarathi, R., Subramanian, V. and Sathyamurthy, N. (2005) Hydrogen Bonding in Phenol, Water, and Phenol—Water Clusters. The Journal of Physical Chemistry A, 109, 843-850. https://pubs.acs.org/doi/abs/10.1021/jp046499r
https://doi.org/10.1021/jp953115b
|
[42]
|
Kolar, M. and Hobza, P. (2007) High-Resolution Rotational Coherence Spectroscopy of the Phenol Dimer. The Journal of Chemical Physics A, 111, 5851-5854.
|
[43]
|
Michalska, D., Bienko, D.C., Abkowicz-Bienko, A.J. and Latajka, Z. (1996) Density Functional, Hartree-Fock, and MP2 Studies on the Vibrational Spectrum of Phenol. The Journal of Chemical Physics, 100, 17786-17790.
https://doi.org/10.1021/jp961376v
|
[44]
|
Sodupe, M., Oliva, A. and Bertran, J. (1997) Properties of Hydrogen-Bonded Complexes Obtained from the B3LYP Functional with 6-31G(d,p) and 6-31+G(d,p) Basis Sets: Comparison with MP2/6-31+G(d,p) Results and Experimental Data. The Journal of Chemical Physics A, 101, 9142-9151. https://doi.org/10.1021/jp970571m
|
[45]
|
Frisch, M.J., Trucks, G.W., Schlegel, H.B., Gill, P.M.W., Johnson, B.G., Robb, M.A., Cheeseman, J.R., Keith, T., Petersson, G.A., Montgomery, J.A., Raghavachari, K., Al-Laham, M.A., Zakrzewaki, V.G., Ortiz, J.V., Foresmann, J.B., Ciolowski, J., Stefanov, B.B., Namayakkara, A., Challacombe, M., Peng, C.Y., Ayala, P.Y., Chen, W., Wong, M.W., Andres, J.L., Replogle, E.S., Gomperts, R., Martin, R.L., Fox, D.J., Binkley, J.S., Defrees, D.J., Baker, J., Stewart, J.P., Head-Gordon, M., Gonzalez, C. and Pople, J.A. (2009) Gaussian 09. Gaussian Inc., Pittsburgh.
|