The application of the Biot-Savart law to the ring current analysis of proton chemical shifts—II : An approach to aromatic character in the annulenes
作者： R.C. Haddon
DOI: 10.1016/S0040-4020(01)93811-6
关键词: Character (mathematics) 、 Chemical physics 、 Biot–Savart law 、 Ring current 、 Chemical shift 、 Simple (abstract algebra) 、 Chemistry 、 Ground state 、 Annulene 、 Proton 、 Computational chemistry
摘要: A consistent, conceptually simple system for the empirical measurement of aromatic character in annulenes is presented, which based on HMO theory with allowance bond alternation. The method, potentially applicable to all well-characterized annulenes, assigns an effective alternation each annulene from some π-electron property (in this case ring current), identified (AC) thereof. applied a wide variety and compared other ground state approaches study character.
elsevier.com
sci-hub.se 参考文章(100)
Erich H�ckel, Quantentheoretische Beiträge zum Benzolproblem European Physical Journal. ,vol. 70, pp. 204- 286 ,(1931) , 10.1007/BF01339530
H.P. Figeys, Quantum-chemical studies on the aromaticity of conjugated systems. Re-evaluation of the "thermodynamical" value of β and calculation of the heat of atomization of polycyclic aromatic hydrocarbons by the improved huckel-method Tetrahedron. ,vol. 26, pp. 4615- 4620 ,(1970) , 10.1016/S0040-4020(01)93107-2
H.P. Figeys, Quantum-chemical studies on the aromaticity of conjugated systems—II : Aromatic and anti-aromatic annulenes: The (4n + 2)-π electron rule☆ Tetrahedron. ,vol. 26, pp. 5225- 5234 ,(1970) , 10.1016/S0040-4020(01)98731-9
The alternation of bond lengths in large conjugated molecules. III. The cyclic polyenes C18H18, C24H24 and C30H30 Proceedings of The Royal Society A: Mathematical, Physical and Engineering Sciences. ,vol. 257, pp. 445- 456 ,(1960) , 10.1098/RSPA.1960.0164
Michael J. S. Dewar, Carlos De Llano, Ground states of conjugated molecules. XI. Improved treatment of hydrocarbons Journal of the American Chemical Society. ,vol. 91, pp. 789- 795 ,(1969) , 10.1021/JA01032A001
Emanuel Vogel, Perspektiven der Cycloheptatrien-Norcaradien-Valenztautomerie Pure and Applied Chemistry. ,vol. 20, pp. 237- 262 ,(1969) , 10.1351/PAC196920030237
F. L. Hirshfeld, D. Rabinovich, The crystal structure of [18]annulene. II. Results Acta Crystallographica. ,vol. 19, pp. 235- 241 ,(1965) , 10.1107/S0365110X6500316X
Gerhard Binsch, Ilana Tamir, Roy Dean Hill, Double-bond fixation in conjugated .pi.-electron systems. IV. Self-consistent field formalism and applications to alternant hydrocarbons Journal of the American Chemical Society. ,vol. 91, pp. 2446- 2450 ,(1969) , 10.1021/JA01038A008
The Electronic Structure of Some Polyenes and Aromatic Molecules. I. The Nature of the Links by the Method of Molecular Orbitals Proceedings of The Royal Society A: Mathematical, Physical and Engineering Sciences. ,vol. 158, pp. 280- 296 ,(1937) , 10.1098/RSPA.1937.0020
D. Farquhar, D. Leaver, Synthesis of pyrido[2,1,6-de]quinolizine (cycl[3,3,3]azine) Journal of The Chemical Society D: Chemical Communications. pp. 24- 25 ,(1969) , 10.1039/C29690000024