Zobrazeno 1 - 10
of 77
pro vyhledávání: '"Henry F. Schaefer III"'
Publikováno v:
Organic Chemistry Frontiers. 10:1301-1308
The DFT study suggests that the polarization of CC bonds is not the controlling factor of outer-sphere bifunctional CC bond hydrogenations. Instead, the “push–pull” type π-conjugative effect can contribute to these reactions.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::b1f3a587dc7c48ca44b92fe1ac5b87e2
https://doi.org/10.1039/d2qo02020c
https://doi.org/10.1039/d2qo02020c
Publikováno v:
The journal of physical chemistry. A. 125(12)
Recent experimental research by Cummins and co-workers has established the existence of a tetrahedrane molecule with one CH moiety replaced by phosphorus. We present here the first theoretical studies of the entire Pn(CH)
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=pmid________::88f9d701090bc6e0b384b2b4bf9d941c
https://pubmed.ncbi.nlm.nih.gov/33730491
https://pubmed.ncbi.nlm.nih.gov/33730491
Publikováno v:
Chemical Physics Letters. 791:139378
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::9547b4594bfe68e586d44267eee01cb8
https://doi.org/10.1016/j.cplett.2022.139378
https://doi.org/10.1016/j.cplett.2022.139378
Publikováno v:
Chemistry – A European Journal. 27:17267-17267
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::bcf9e2f64f7b8f75cb567f8ec00582b5
https://doi.org/10.1002/chem.202104120
https://doi.org/10.1002/chem.202104120
Autor:
Qian-shu Li, Henry F. Schaefer, Iii,† and, Paul von Ragué Schleyer, Shawn T. Brown, Christopher J. Barden, Jason M. Gonzales
Publikováno v:
Journal of the American Chemical Society. 125:1064-1071
The adiabatic electron affinities of cyclopentadiene and 10 associated benzannelated derivatives have been predicted with both density functional and Hartree-Fock theory. These systems can also be regarded as benzenoid polycyclic aromatic hydrocarbon
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b2ceb0f3d5626fa0ba959c4ef10114bd
https://doi.org/10.1021/ja0210502
https://doi.org/10.1021/ja0210502
Publikováno v:
Journal of the American Chemical Society. 122:8746-8761
The homoleptic binuclear compound Fe2(CO)9 is well characterized experimentally, although there has been some discussion as to the nature of the iron−iron bond, which is at most a single bond. In this research, we consider homoleptic iron carbonyls
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::d6847d45091f441080bb9e3b523d0ed4
https://doi.org/10.1021/ja001162y
https://doi.org/10.1021/ja001162y
This volume constitutes the proceedings of the Nobel Laureate Symposium on Applied Quantum Chemistry held during the International Chemical Congress of Pacific Basin Societies, 16-21 December 1984, in Honolulu, Hawaii. The Symposium was held in honou
Autor:
Henry F. Schaefer III
This guide is guaranteed to prove of keen interest to the broad spectrum of experimental chemists who use electronic structure theory to assist in the interpretation of their laboratory findings. A list of 150 landmark papers in ab initio molecular e
Autor:
a Horst M. Sulzbach, Henry F. Schaefer Iii, b and, a Christopher M. Hadad, Matthew S. Platz, a
Publikováno v:
Journal of the American Chemical Society. 119:5682-5689
Ethylmethylcarbene (1), cyclobutylidene (2), 2-norbornylidene (3), and 2-bicyclo[2.1.1]-hexylidene (4) and the transition states that correspond to 1,2-H-migration, 1,3-H-migration, and 1,2-C-migration were optimized at BHandHLYP/DZP, MP2/DZP, and CC
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::23949429968770ea369fb703fc4b4b5c
https://doi.org/10.1021/ja970181d
https://doi.org/10.1021/ja970181d
Autor:
Horst M. Sulzbach, a,b, a Henry F. Schaefer Iii, Paul von Ragué Schleyer,†,‡ and, a Evan Bolton, c Dieter Lenoir
Publikováno v:
Journal of the American Chemical Society. 118:9908-9914
A theoretical evaluation of tetra-tert-butylethylene (1) at the BLYP/DZd level confirms that it should be a stable molecule with a singlet ground state. The synthesis of 1 from two molecules of di-...
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::cfe68375192acfe792b856dd04c92aaf
https://doi.org/10.1021/ja960549r
https://doi.org/10.1021/ja960549r