Zobrazeno 1 - 10
of 20
pro vyhledávání: '"Paul von Rague Schleyer"'
Publikováno v:
Journal of the American Chemical Society. 131:13045-13053
Because of the inertness of molecular nitrogen, its practicable activation under mild conditions is a fundamental challenge. Nature can do it easily; chemists should be able to achieve comparable success. Lithium is exceptional among the main group e
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::1e84ef93700960d6050d8711052ecb71
https://doi.org/10.1021/ja902980j
https://doi.org/10.1021/ja902980j
Publikováno v:
The Foundations of Physical Organic Chemistry: Fifty Years of the James Flack Norris Award ISBN: 9780841230712
The Foundations of Physical Organic Chemistry: Fifty Years of the James Flack Norris Award
The Foundations of Physical Organic Chemistry: Fifty Years of the James Flack Norris Award
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::b9e29de941def0e88309282859b1235a
https://doi.org/10.1021/bk-2015-1209.ch008
https://doi.org/10.1021/bk-2015-1209.ch008
Publikováno v:
The Journal of Organic Chemistry. 67:9162-9174
Computations on Diels-Alder (DA) reactions of phosphaethene with 1,3-butadiene and with isoprene reveal asynchronous transition structures. The DFT (B3LYP/6-311+G) activation energies of these reactions, 12-14 kcal/mol, are much lower than that of th
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::e535080fef28e0128913ac39f3a0e137
https://doi.org/10.1021/jo026284i
https://doi.org/10.1021/jo026284i
Publikováno v:
Journal of the American Chemical Society. 119:11255-11268
The effect of dimethyl ether solvation on aggregated forms of the lithium enolate of acetaldehyde (CH2CHOLi)n(Me2O)x, n = 1−4, x = 0−4, was studied theoretically. Density functional theory (DFT) with the B3LYP functional was applied to calculate
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::5f01e324a77a3a1bab4fdf6007948dfb
https://doi.org/10.1021/ja971715d
https://doi.org/10.1021/ja971715d
Publikováno v:
The Journal of Physical Chemistry. 100:5702-5714
The energies and structures of the 28-electron tetraatomic molecules, composed of the first row nonmetallic elements: N4 (1), CN2O (2), BFN2 (3), C2O2 (4), B2F2 (5), CBFO (6), C2FN (7), and BNO2 (8) have been studied uniformly by ab initio methods in
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::420d6ef623ea58d5afd182210564f6c9
https://doi.org/10.1021/jp960125j
https://doi.org/10.1021/jp960125j
Publikováno v:
ChemInform. 31
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::9d359876df94ca790b1a54888eed993c
https://doi.org/10.1002/chin.200030001
https://doi.org/10.1002/chin.200030001
Publikováno v:
ChemInform. 32
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::c7b1b9842c32b31d8bcb553ea847baf0
https://doi.org/10.1002/chin.200139047
https://doi.org/10.1002/chin.200139047
Publikováno v:
ChemInform. 40
Because of the inertness of molecular nitrogen, its practicable activation under mild conditions is a fundamental challenge. Nature can do it easily; chemists should be able to achieve comparable success. Lithium is exceptional among the main group e
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::4aba55bd6b035ad294002a5d837a0f00
https://doi.org/10.1002/chin.200948013
https://doi.org/10.1002/chin.200948013
Autor:
Partha P. Bera, Kurt W. Sattelmeyer, Martin Saunders, Henry F. III Schaefer, Paul von Rague Schleyer
Publikováno v:
The journal of physical chemistry. A. 110(13)
Applications of an automated stochastic search procedure for locating all possible minima with a given composition are illustrated by the pentatomic molecules BCNOS, CAlSiPS, C(4)B(-), C(4)Al(-), and CBe(4)(2-), as well as by C(6)Be, the C(6)Be(2-) d
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::1646ec78d9527975d867d8e50a4ac8ce
https://pubmed.ncbi.nlm.nih.gov/16571029
https://pubmed.ncbi.nlm.nih.gov/16571029