Combining Quantum Mechanical Reaction Pathways with Force Field Lattice Interactions To Model a Solid-State Phototransformation
作者： Amy E. Keating , Steve H. Shin , K. N. Houk , Miguel A. Garcia-Garibay
DOI: 10.1021/JA962734A
关键词: Chemistry 、 Solid-state 、 Condensed matter physics 、 Force field (chemistry) 、 Molecular mechanics 、 Lattice (order) 、 Quantum mechanics 、 Quantum
摘要:
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sci-hub.se 参考文章(13)
Anthony Hegarty, Stereospecific reactions of nitrilium ions and analogous 1,3-dipoles Accounts of Chemical Research. ,vol. 12, pp. 448- 454 ,(1980) , 10.1021/AR50156A003
Konrad Knoll, Richard R. Schrock, Preparation of tert-butyl-capped polyenes containing up to 15 double bonds Journal of the American Chemical Society. ,vol. 111, pp. 7989- 8004 ,(1989) , 10.1021/JA00202A045
J. Corish, D.A. Morton-Blake, F. O'Donoghue, J.L. Baudour, F. Bénière, B. Toudic, An atomistic simulation investigation of the inter-ring torsion in crystalline biphenyl Journal of Molecular Structure: THEOCHEM. ,vol. 358, pp. 29- 38 ,(1995) , 10.1016/0166-1280(95)04383-7
Kenji Sugimura, Susumu Kuwabata, Hiroshi Yoneyama, Electrochemical fixation of carbon dioxide in oxoglutaric acid using an enzyme as an electrocatalyst Journal of the American Chemical Society. ,vol. 111, pp. 2361- 2362 ,(1989) , 10.1021/JA00188A093
Mark S. Gordon, Lisa A. Pederson, Thermal decomposition processes for silanol The Journal of Physical Chemistry. ,vol. 94, pp. 5527- 5530 ,(1990) , 10.1021/J100377A022
David E. Cane, Chi Ching Yang, Biosynthetic origin of the carbon skeleton and oxygen atoms of nargenicin A1 Journal of the American Chemical Society. ,vol. 106, pp. 784- 787 ,(1984) , 10.1021/JA00315A052
David P. Baldwin, Ernest J. Hill, Robert W. Field, Electron affinity of O- and diabatic CaO(g) integer charge potential curves Journal of the American Chemical Society. ,vol. 112, pp. 9156- 9161 ,(1990) , 10.1021/JA00181A019
Klaus Angermund, Carl Krüger, Matthias Nolte, Ingo Klopp, A Simple Way to Predict the Products of Topochemical Photoreactions on the Basis of Force Field Calculations Angewandte Chemie International Edition in English. ,vol. 30, pp. 1354- 1356 ,(1991) , 10.1002/ANIE.199113541
Sara Ariel, Syed Askari, Stephen V. Evans, Chistine Hwang, Jack Jay, John R. Scheffer, James Trotter, Leuekn Walsh, Yiu-Fai Wong, Reaction selectivity in solid state photochemistry Tetrahedron. ,vol. 43, pp. 1253- 1272 ,(1987) , 10.1016/S0040-4020(01)90247-9
Fariborz Mohamadi, Nigel G. J. Richards, Wayne C. Guida, Rob Liskamp, Mark Lipton, Craig Caufield, George Chang, Thomas Hendrickson, W. Clark Still, MacroModel—an integrated software system for modeling organic and bioorganic molecules using molecular mechanics Journal of Computational Chemistry. ,vol. 11, pp. 440- 467 ,(1990) , 10.1002/JCC.540110405