Zobrazeno 1 - 10 of 117 pro vyhledávání: '"Jerome M. Schulman"'
1
On the calculation of raman intensities
Autor: Jerome M. Schulman, Jeremy I. Musher
Publikováno v: International Journal of Quantum Chemistry. 5:183-190
An expression is derived for the calculation of Raman intensities following the original procedure of Van Vleck. It is shown to agree with the expression of Placzek and with the semi-empirical result. Calculations for the zz-component of the transiti
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::e917d789209163f839548b62b387c619
https://doi.org/10.1002/qua.560050824
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2
A Theoretical Study of Large Planar [N]Phenylenes
Autor: Jerome M. Schulman, Raymond L. Disch
Publikováno v: The Journal of Physical Chemistry A. 111:10010-10014
Ab initio studies of 14 [N]phenylenes containing 12-membered rings furnish geometries, energies, standard heats of formation, NICS(1) values, and proton chemical shifts. The extent of double-bond localization, DeltaR (in A), for each type of the 58 u
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::92ee9ec418fee9326b6cdb777d50c064
https://doi.org/10.1021/jp074454v
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3
Limiting Properties of Large [N]Phenylenes
Autor: Raymond L. Disch, Jerome M. Schulman
Publikováno v: The Journal of Physical Chemistry A. 107:5223-5227
Geometries, energies, and magnetic properties are reported at the ab initio B3LYP/6-31G* level for three classes of [N]phenylene: helical ([N]heliphenes) (N = 14, 19, and 24); zigzag, and linear (...
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::de1cc41f106839c17092bf46964f9231
https://doi.org/10.1021/jp030061u
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6
Borepin and Its Analogues: Planar and Nonplanar Compounds
Autor: Raymond L. Disch, Jerome M. Schulman and
Publikováno v: Organometallics. 19:2932-2936
Density-functional calculations are used to study methylated borepins and aminoborepins, dibenzoborepins, and tribenzoborepin. Steric hindrance and attenuated aromatic character produce significant...
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::644d52969f740851bec90bd74bc02dca
https://doi.org/10.1021/om0002733
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7
Aromatic Character of [n]Helicenes and [n]Phenacenes
Autor: Jerome M. Schulman, Raymond L. Disch
Publikováno v: The Journal of Physical Chemistry A. 103:6669-6672
Ab initio calculations have been made on [n]helicenes and their planar, zigzag isomers, the [n]phenacenes, at the HF/6-31G* and B3LYP/6-31G* levels for n = 6−10 and 16 and at B3LYP/6-311G** for n = 6−10. The energies and magnetic susceptibilities
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::9bd207a981c34c60c0328fcae707afcc
https://doi.org/10.1021/jp9910587
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8
Chemical Shifts of the [N]Phenylenes and Related Compounds
Autor: Raymond L. Disch, Jerome M. Schulman, Paul von Ragué Schleyer, Haijun Jiao
Publikováno v: The Journal of Physical Chemistry A. 102:8051-8055
Proton chemical shifts and nucleus-independent chemical shifts (NICS) have been computed for [N]phenylenes and related compounds using the GIAO/HF method. Proton chemical shifts calculated in the 6-31G* basis agree with measured values, where availab
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::5c0a5acde04e2c3bf4cac1e1f267dc78
https://doi.org/10.1021/jp982271q
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