Zobrazeno 1 - 10
of 94
pro vyhledávání: '"D. B. Chesnut"'
Publikováno v:
The Journal of Physical Chemistry A. 113:8677-8682
The weak S1-S3 bonds in the OSSSO trans-disulfoxide and the corresponding sulfone, O(2)SSSO(2), are readdressed at the B3LYP/6-31+G(d) level using both the atoms-in-molecules (AIM) and the electron localization function (ELF) approaches. The S1-S3 bo
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::20078f627c263f334b4ffe92b2f9b0f8
https://doi.org/10.1021/jp903098f
https://doi.org/10.1021/jp903098f
Autor:
D. B. Chesnut, Louis D. Quin
Publikováno v:
Heteroatom Chemistry. 18:754-758
Calculations on phosphole systems using the G3MP2B3 model chemistry show that the phosphorus lone pair is critical to the system's aromaticity. Protonation of the lone pair results in antiaromatic molecules as measured by homomolecular homodesmotic r
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::60cc1e413cac34c0d0d9b33899cf6a3b
https://doi.org/10.1002/hc.20364
https://doi.org/10.1002/hc.20364
Autor:
D. B. Chesnut
Publikováno v:
Heteroatom Chemistry. 16:263-270
Density functional theory (DFT) calculations have been carried out at the B3LYP 6-311+G(d,p) level to characterize the geometric and electronic characteristics of a series of S-methylsulfonium halides that possess unusual molecular structures. Atoms-
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::c73c81eb31bb833d74c5c128eedb86b0
https://doi.org/10.1002/hc.20087
https://doi.org/10.1002/hc.20087
Autor:
D. B. Chesnut, Louis D. Quin
Publikováno v:
Heteroatom Chemistry. 15:216-224
Sulfur nuclear magnetic resonance (NMR) chemical shieldings have been determined at the correlation-including density functional theory scaled B3LYP/6-311+G(nd,p)//B3LYP/6-311+G(d,p) and modified MP2/6-311+G(nd,p) estimated infinite order Moller-Ples
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::2210f0ac513ab166625984c8c44fad5a
https://doi.org/10.1002/hc.20000
https://doi.org/10.1002/hc.20000
Publikováno v:
Magnetic Resonance in Chemistry. 42:1037-1041
33S NMR chemical shifts were calculated by the scaled DFT and EMPI approaches for the fluoride, chloride and bromide of trimethylsulfonium ion (1) and S-methyltetrahydrothiophenium ion (2), in addition to the free cations. Experimental values were ob
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::768d9cbf3e87f1db80ae5aed61f8efda
https://doi.org/10.1002/mrc.1473
https://doi.org/10.1002/mrc.1473
Autor:
D. B. Chesnut
Publikováno v:
The Journal of Physical Chemistry A. 107:4307-4313
Calculations at the B3LYP/6-311+G(d,p)//B3LYP/6-311+G(d,p) level involving the atoms-in-molecules (AIM) and electron localization function (ELF) methods have been carried out for a variety of PO-bond-containing molecules in an effort to further chara
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::2402df0e7bf9401a93c8dd1b8f8f4f28
https://doi.org/10.1021/jp022292r
https://doi.org/10.1021/jp022292r
Autor:
D. B. Chesnut
Publikováno v:
Heteroatom Chemistry. 14:175-185
Calculations at the B3LYP/6-311 + G(d,p)//B3LYP/6-311 + G(d,p) level involving the electron localization function (ELF) and atoms-in-molecules (AIM) methods have been carried out for two-, three-, and four-coordinate gallium hydrides present in Na an
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::c0e27a3c35b876abc26bc05c96a8e990
https://doi.org/10.1002/hc.10120
https://doi.org/10.1002/hc.10120
Autor:
D. B. Chesnut
Publikováno v:
The Journal of Physical Chemistry A. 106:6876-6879
The structures of water clusters varying in size from n = 2 to n = 6 (cyclic, prism, and cage isomers) have been redetermined on a counterpoise-corrected potential energy surface and result in oxygen−oxygen distances that are some 0.1 A longer than
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::f477a3d11533e8a308ef112ec9f65269
https://doi.org/10.1021/jp020776h
https://doi.org/10.1021/jp020776h
Autor:
D. B. Chesnut
Publikováno v:
Heteroatom Chemistry. 13:53-62
Chemical bonding in the isomers of the formally triply bonded Si2H2 system are studied from the point of view of electron localization function (ELF) bond basin populations and atoms-inmolecules (AIM) delocalization indices. Calculation carried out a
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::5a3201c5b7bf35878108c712bd50b269
https://doi.org/10.1002/hc.1106
https://doi.org/10.1002/hc.1106
Autor:
D. B. Chesnut
Publikováno v:
Journal of Computational Chemistry. 22:1702-1711
Electron localization function (ELF) theory is used to characterize changes that occur upon excitation from ground singlet to first excited triplet states in a series of isoelectronic 16-electron molecules including H2CCH2, HNCH2, H2CO, HNNH, HNO, an
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::d9382102bdb7a6bcdb1158c962499b9d
https://doi.org/10.1002/jcc.1125
https://doi.org/10.1002/jcc.1125