The planarity of heteroatom analogues of benzene: Energy component analysis and the planarization of hexasilabenzene
暂无分享,去创建一个
[1] Frank Weinhold,et al. Natural hybrid orbitals , 1980 .
[2] H. Rzepa,et al. Ring currents in the dismutational aromatic Si6R6. , 2010, Angewandte Chemie.
[3] G. Trinquier,et al. Nonclassical distortions at multiple bonds , 1987 .
[4] A. Sekiguchi,et al. Cyclic polyenes of heavy group 14 elements: new generation ligands for transition-metal complexes. , 2008, Chemical Society reviews.
[5] J. S. Binkley,et al. Derivative studies in hartree-fock and møller-plesset theories , 2009 .
[6] S. Nagase,et al. Hexasilabenzene (Si6H6). An ab initio theoretical study of its aromaticity and relative stability , 1985 .
[7] Paul von Ragué Schleyer,et al. Nucleus-Independent Chemical Shifts: A Simple and Efficient Aromaticity Probe. , 1996, Journal of the American Chemical Society.
[8] Jing Ma,et al. Relaxation of ring strain by introduction of a double bond , 2001 .
[9] Kenneth B. Wiberg,et al. Application of the pople-santry-segal CNDO method to the cyclopropylcarbinyl and cyclobutyl cation and to bicyclobutane , 1968 .
[10] Hermann Stoll,et al. Results obtained with the correlation energy density functionals of becke and Lee, Yang and Parr , 1989 .
[11] N. Tokitoh,et al. Germabenzenylpotassium: A Germanium Analogue of a Phenyl Anion. , 2017, Angewandte Chemie.
[12] H. Rzepa,et al. A Tricyclic Aromatic Isomer of Hexasilabenzene , 2010, Science.
[13] W. Goddard,et al. Thermochemistry of silaethylene and methylsilylene from experiment and theory , 1988 .
[14] A. Boldyrev,et al. Si(6-n)C(n)H6 (n = 0-6) series: when do silabenzenes become planar and global minima? , 2012, The journal of physical chemistry. A.
[15] M. Yamashita,et al. An anionic aluminabenzene bearing aromatic and ambiphilic contributions. , 2014, Journal of the American Chemical Society.
[16] Axel D. Becke,et al. Density‐functional thermochemistry. IV. A new dynamical correlation functional and implications for exact‐exchange mixing , 1996 .
[17] M. Repiský,et al. Dismutational and global-minimum isomers of heavier 1,4-dimetallatetrasilabenzenes of Group 14. , 2014, Angewandte Chemie.
[18] Mark S. Gordon,et al. Stabilities and Energetics of Inorganic Benzene Isomers: Prismanes , 1994 .
[19] A. Bondi. van der Waals Volumes and Radii , 1964 .
[20] M. Yamashita,et al. An Isolable Bismabenzene: Synthesis, Structure, and Reactivity. , 2016, Journal of the American Chemical Society.
[21] D. Stalke,et al. An experimental charge density study of two isomers of hexasilabenzene. , 2013, Angewandte Chemie.
[22] T. Müller,et al. News from silicon: an isomer of hexasilabenzene and a metal-silicon triple bond. , 2010, Angewandte Chemie.
[23] R. Pearson. The second-order Jahn-Teller effect , 1983 .
[24] F. Teixidor,et al. A simple link between hydrocarbon and borohydride chemistries. , 2013, Chemistry.
[25] K. Baldridge,et al. The Silabenzenes: Structure, Properties, and Aromaticity , 2000 .
[26] A. Becke. A New Mixing of Hartree-Fock and Local Density-Functional Theories , 1993 .
[27] Mark S. Gordon,et al. A comparative study of the bonding in heteroatom analogues of benzene , 1992 .
[28] A. Datta,et al. Understanding of the Buckling Distortions in Silicene , 2012 .
[29] Kirk A. Peterson,et al. Benchmark calculations with correlated molecular wave functions. IV. The classical barrier height of the H+H2→H2+H reaction , 1994 .
[30] T. Veszprémi,et al. Molecular Tailoring: Reaction Path Control with Bulky Substituents , 2012 .
[31] M. Ratner,et al. Electronic Structure and Potential Reactivity of Silaaromatic Molecules. , 2016, The journal of physical chemistry. A.
[32] G. Trinquier,et al. Trans bending at double bonds. Scrutiny of various rationales through valence-bond analysis , 1990 .
[33] Mark S. Gordon,et al. General atomic and molecular electronic structure system , 1993, J. Comput. Chem..
[34] S. Nagase,et al. Hexasilabenzene (Si6H6). Is the benzene-like D6h structure stable? , 1987 .
[35] Parr,et al. Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density. , 1988, Physical review. B, Condensed matter.
[36] L. Curtiss,et al. Gaussian‐1 theory: A general procedure for prediction of molecular energies , 1989 .
[37] William A. Goddard,et al. Relation between singlet-triplet gaps and bond energies , 1986 .
[38] K. Ohno,et al. Systematic Search for Isomerization Pathways of Hexasilabenzene for Finding Its Kinetic Stability , 2009 .
[39] T. H. Dunning. Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen , 1989 .
[40] T. Dunning,et al. Electron affinities of the first‐row atoms revisited. Systematic basis sets and wave functions , 1992 .
[41] W. D. Hobey. Vibronic Interaction of Nearly Degenerate States in Substituted Benzene Anions , 1965 .
[42] T. Kudo,et al. Theoretical molecular design of hexasilabenzene analogues aiming for the thermodynamic and kinetic stabilization , 2018 .
[43] E. Jemmis,et al. Aromaticity in X(3)Y(3)H(6) (X = B, Al, Ga; Y = N, P, As), X(3)Z(3)H(3) (Z = O, S, Se), and Phosphazenes. Theoretical Study of the Structures, Energetics, and Magnetic Properties. , 1998, Inorganic chemistry.
[44] Clémence Corminboeuf,et al. Nucleus-independent chemical shifts (NICS) as an aromaticity criterion. , 2005, Chemical reviews.
[45] Z. Benedek,et al. Molecular tailoring: a possible synthetic route to hexasilabenzene. , 2014, Dalton transactions.