The Response of Electrons to Structural Changes
暂无分享,去创建一个
M. Murcko | C. Breneman | C. Hadad | M A Murcko | K B Wiberg | C M Hadad | C M Breneman | K E Laidig | T J Lepage | K. Laidig | T. LePage | K. B. Wiberg
[1] Henry A. Bent,et al. An Appraisal of Valence-bond Structures and Hybridization in Compounds of the First-row elements. , 1961 .
[2] Robert S. Mulliken,et al. Comparison of Two Atomic Charge Definitions, as Applied to the Hydrogen Fluoride Molecule , 1971 .
[3] A. Kos,et al. The doubly bridged structure of 1,4-dilithio-cis-2-butene. A theoretical demonstration of the importance of counter-ion effects and of lithium multicenter bonding , 1985 .
[4] L. G. Piper,et al. Thermodynamics of cis-trans isomerizations. II. 1-Chloro-2-fluoroethylenes, 1,2-difluorocyclopropanes, and related molecules , 1971 .
[5] T. Thomas,et al. Resonance delocalization in the anion is not the major factor responsible for the higher acidity of carboxylic acids relative to alcohols , 1988 .
[6] K. Laidig,et al. Acidity of (Z)- and (E)-methyl acetates: relationship to Meldrum's acid , 1988 .
[7] R. Bader,et al. Properties of atoms in molecules: dipole moments and substituent effects in ethyl and carbonyl compounds , 1988 .
[8] R. Bader,et al. Properties of atoms in molecules: energetics of electrophilic aromatic substitution , 1989 .
[9] Leo Radom,et al. Molecular orbital theory of the electronic structure of organic compounds. VII. Systematic study of energies, conformations, and bond interactions , 1971 .
[10] J. B. Collins,et al. Integrated spatial electron populations in molecules: The electron projection function. , 1979, Proceedings of the National Academy of Sciences of the United States of America.
[11] R. E. Rosenberg,et al. Butadiene. 2. Examination of the energetic preference for coplanarity of double bonds. Comparison of butadiene, acrolein, and vinylamine , 1991 .
[12] Kenneth B. Wiberg,et al. Substituent effects. 1. Methyl derivatives , 1990 .
[13] R. Bader,et al. Theoretical analysis of hydrocarbon properties. 1. Bonds, structures, charge concentrations, and charge relaxations , 1987 .
[14] B. Deb,et al. The role of single-particle density in chemistry , 1981 .
[15] L. E. Chirlian,et al. Atomic charges derived from electrostatic potentials: A detailed study , 1987 .
[16] T. Thomas,et al. The role of resonance and inductive effects in the acidity of carboxylic acids , 1988 .
[17] M. Hall,et al. Why the accumulation of electron density appears weak or absent in certain covalent bonds , 1986 .
[18] F. Weinhold,et al. Natural population analysis , 1985 .
[19] Kenneth B. Wiberg,et al. Barriers to rotation adjacent to double bonds. 3. The carbon-oxygen barrier in formic acid, methyl formate, acetic acid, and methyl acetate. The origin of ester and amide resonance , 1987 .
[20] Kenneth B. Wiberg,et al. Origin of the Gauche Effect in substituted ethanes and ethenes , 1990 .
[21] David L. Grier,et al. Electron density analysis of substituted carbonyl groups , 1982 .
[22] J. Dunitz,et al. The absence of bonding electron density in certain covalent bonds as revealed by x-ray analysis , 1983 .
[23] C. Breneman,et al. Determining atom‐centered monopoles from molecular electrostatic potentials. The need for high sampling density in formamide conformational analysis , 1990 .
[24] R. S. Mulliken. Criteria for the Construction of Good Self‐Consistent‐Field Molecular Orbital Wave Functions, and the Significance of LCAO‐MO Population Analysis , 1962 .
[25] R. Bader,et al. Definition of bond paths and bond directions in terms of the molecular charge distribution , 1977 .
[26] Kenneth B. Wiberg,et al. Charge redistribution in the molecular vibrations of acetylene, ethylene, ethane, methane, silane and the ammonium ion. Signs of the M-H bond moments , 1984 .
[27] W. Clark,et al. Microwave spectrum and substitutional structure of CH2DF , 1976 .
[28] Klaus Ruedenberg,et al. Chemical deformation densities. 1. Principles and formulation of quantitative determination , 1989 .
[29] G. Ellison,et al. Electronic states of organic molecules. 4. Ultraviolet spectrum of bicyclobutane , 1977 .
[30] F. L. Hirshfeld. Bonded-atom fragments for describing molecular charge densities , 1977 .
[31] Ian Fleming,et al. Frontier Orbitals and Organic Chemical Reactions , 1977 .
[32] T. Thomas,et al. Why are organic acids stronger acids than organic alcohols , 1986 .
[33] R. Bader,et al. Theoretical analysis of hydrocarbon properties. 2. Additivity of group properties and the origin of strain energy , 1987 .