Zobrazeno 1 - 10
of 11
pro vyhledávání: '"F J, Devlin"'
Autor:
IOAN, PIERFRANCO, BUDRIESI, ROBERTA, SPINELLI, DOMENICO, CHIARINI, ALBERTO, E. Carosati, G. Cruciani, F. Fusi, M. Frosini, S. Saponara, F. Gasparrini, A. Ciogli, C. Villani, P. J. Stephens, F. J. Devlin
Recentemente, attraverso un approccio di tipo multidisciplinare è stato da noi descritto un nuovo chemiotipo (M8), analogo funzionale del diltiazem.1 Questa 1-[(4-clorofenil)sulfonil]-2-(2-tienil)pirrolidina conserva le stesse caratteristiche inotro
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=od______4094::ede6ed3b99eb7cb2f5a68e4adb36723b
http://hdl.handle.net/11585/66246
http://hdl.handle.net/11585/66246
Publikováno v:
Journal of the American Chemical Society. 122:7358-7367
Studies of the vibrational unpolarized absorption and vibrational circular dichroism (VCD) spectra of the bicyclic chiral molecules: 4,4a,5,6,7,8-Hexahydro-4a-methyl-2(3H)-naphthalenone (1) and 3,4,8,8a-Tetrahydro-8a-methyl-1,6(2H,7H)naphthalenedione
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::9bf32235487876e7a032e3012f900509
https://doi.org/10.1021/ja000522e
https://doi.org/10.1021/ja000522e
Publikováno v:
Journal of the American Chemical Society. 122:2346-2354
The structure of Troger's Base, 1, a heterocyclic amine containing two stereogenic N atoms, is predicted from ab initio Density Functional Theory (DFT), using the B3PW91 and B3LYP functionals and the 6-31G* basis set. Vibrational unpolarized absorpti
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::042bf4f41e33089a463165f57f6b7819
https://doi.org/10.1021/ja993678r
https://doi.org/10.1021/ja993678r
Publikováno v:
Journal of the American Chemical Society. 121:2836-2849
We report a study of the structure of phenyloxirane (1) in solution using ab initio vibrational spectroscopy. Vibrational unpolarized absorption and circular dichroism spectra of 1 in CCl4 and CS2 solutions are measured. Harmonic potential energy sur
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::93289055cab8629635aed88e4423ab69
https://doi.org/10.1021/ja983302y
https://doi.org/10.1021/ja983302y
Publikováno v:
The Journal of Physical Chemistry A. 101:6322-6333
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::abbe5a2af7c5271470e2052fcb8ab6de
https://doi.org/10.1021/jp9712359
https://doi.org/10.1021/jp9712359
Publikováno v:
Molecular Physics. 89:579-594
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::08594176cc9212f904c457480221b424
https://doi.org/10.1080/002689796173921
https://doi.org/10.1080/002689796173921
Autor:
E. Carosati, G. Cruciani, B. Cosimelli, F. Fusi, M. Frosini, R. Matucci, F. Gasparrini, A. Ciogli, P. J. Stephens, F. J. Devlin, CHIARINI, ALBERTO, BUDRIESI, ROBERTA, IOAN, PIERFRANCO, SPISANI, RAFFAELLA, SPINELLI, DOMENICO
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=od______4094::7813f5ce333e782a27677d47ba312c7d
http://hdl.handle.net/11585/34931
http://hdl.handle.net/11585/34931
Publikováno v:
Chemistry (Weinheim an der Bergstrasse, Germany). 6(24)
Mid-infrared vibrational unpolarised absorption and vibrational circular dichroism (VCD) spectra of CCl4 solutions of tert-butyl methyl sulfoxide (1) are reported. The spectra are compared to ab initio density functional theory (DFT) calculations car
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=pmid________::f92cc85e41847be49d33b2a60159893b
https://pubmed.ncbi.nlm.nih.gov/11192080
https://pubmed.ncbi.nlm.nih.gov/11192080
Autor:
P J, Stephens, F J, Devlin
Publikováno v:
Chirality. 12(4)
We discuss the theoretical prediction of vibrational circular dichroism (VCD) spectra using ab initio density functional theory (DFT) and the application of this methodology to the determination of the absolute configurations and conformations of chi
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=pmid________::de7b07fb983ec76639b097997489ff39
https://pubmed.ncbi.nlm.nih.gov/10790187
https://pubmed.ncbi.nlm.nih.gov/10790187
Autor:
Janice M. Hicks, P. J. Stephens, F. J. Devlin, A. Aamouche, L. D. Barron, E. W. Blanch, A. F. Bell, C. D. Syme, L. Hecht, L. A. Day, Jan Kubelka, Petr Bour, R. A. Gangani D. Silva, Sean M. Decatur, Timothy A. Keiderling, Teresa B. Freedman, Eunah Lee, Taiping Zhao, Laurence A. Nafie, Rina K. Dukor, Chunxia Zhao, Prasad L. Polavarapu, David N. Beratan, Rama K. Kondru, Peter Wipf, A. David Buckingham, Peer Fischer, Jason Kirkwood, A. C. Albrecht, A. D. Buckingham, André Persoons, Thierry Verbiest, Sven Van Elshocht, Martti Kauranen, Robert D. Peacock, Brian Stewart, B. A. Hermann, U. Hubler, H.-J. Güntherodt, Dalia G. Yablon, Hongbin Fang, Leanna C. Giancarlo, George W. Flynn, K. Le Barbu, F. Lahmani, A. Zehnacker, I. Weissbuch, L. Leiserowitz, M. Lahav, Gary A. Attard, Jean Clavilier, Juan M. Feliu, Joshua D. Horvath, Andrew J. Gellman, David S. Sholl, Timothy D. Power, D. J. Moffatt, G. P. Lopinski, D. D. M. Wayner, R. A. Wolkow, Dilip K. Kondepudi, Britt N. Thomas, Janet E. Kirsch, Chris M. Lindemann, Robert C. Corcoran, Casey L. Cotant, Phillip J