Zobrazeno 1 - 10
of 71
pro vyhledávání: '"and 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
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
Publikováno v:
The Journal of Physical Chemistry. 100:8763-8769
Ab initio calculations give, with an accuracy depending on the sophistication of the method, a bond length as an equilibrium value, re. The experimental bond lengths are always vibrationally averaged and may be expressed in different ways (rg, rz, ra
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::a8e7a843c4be4aeea855afe79b8f4420
https://doi.org/10.1021/jp953630+
https://doi.org/10.1021/jp953630+
Publikováno v:
Theoretical Chemistry Accounts. 131
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::138ea0dcd6881cb929a89a6fee795b79
https://doi.org/10.1007/s00214-012-1127-9
https://doi.org/10.1007/s00214-012-1127-9