Localization of MOs and electronic populations in closo-carboranes 1,5-C2B3H5 and 1,6-C2B4H6

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Localization of MOs and electronic populations in closo-carboranes 1,5-C2B3H5 and 1,6-C2B4H6. / Semenov , S.G.

в: Theoretical and Experimental Chemistry, Том 23, № 4, 1988, стр. 422-427.

Результаты исследований: Научные публикации в периодических изданиях › статья › Рецензирование

BibTeX

@article{317eaac230d648ddae9cb811765345c8,

title = "Localization of MOs and electronic populations in closo-carboranes 1,5-C2B3H5 and 1,6-C2B4H6",

abstract = "We have analyzed the electronic populations of chemical bonds and atoms in the highly symmetric closo-carboranes 1,5-C2B3H5 (I) and 1,6-C2B4H6 (II). The overlap populations σXY are compared with the corresponding Mulliken indices. We note substantial nonadditivity of the populations σXY for {"}closed{"} three-center bonds BCB' and the closeness of the total overlap population σt to its maximum value. We have established the localization of the natural MOs on the bonds CH, BH, and BCB', and for molecule I also on the CBC' bonds. The effects of conjugation of bonds in the closo-carborane polyhedron are apparent in the linear dependence of these MOs. The corresponding nonorthogonal hybrid AOs of carbon and boron are also linearly dependent. We have formulated the concept of unshared population of an atom.",

author = "S.G. Semenov",

year = "1988",

doi = "10.1007/BF00536360",

language = "English",

volume = "23",

pages = "422--427",

journal = "Theoretical and Experimental Chemistry",

issn = "0040-5760",

publisher = "Springer Nature",

number = "4",

}

RIS

TY - JOUR

T1 - Localization of MOs and electronic populations in closo-carboranes 1,5-C2B3H5 and 1,6-C2B4H6

AU - Semenov , S.G.

PY - 1988

Y1 - 1988

N2 - We have analyzed the electronic populations of chemical bonds and atoms in the highly symmetric closo-carboranes 1,5-C2B3H5 (I) and 1,6-C2B4H6 (II). The overlap populations σXY are compared with the corresponding Mulliken indices. We note substantial nonadditivity of the populations σXY for "closed" three-center bonds BCB' and the closeness of the total overlap population σt to its maximum value. We have established the localization of the natural MOs on the bonds CH, BH, and BCB', and for molecule I also on the CBC' bonds. The effects of conjugation of bonds in the closo-carborane polyhedron are apparent in the linear dependence of these MOs. The corresponding nonorthogonal hybrid AOs of carbon and boron are also linearly dependent. We have formulated the concept of unshared population of an atom.

AB - We have analyzed the electronic populations of chemical bonds and atoms in the highly symmetric closo-carboranes 1,5-C2B3H5 (I) and 1,6-C2B4H6 (II). The overlap populations σXY are compared with the corresponding Mulliken indices. We note substantial nonadditivity of the populations σXY for "closed" three-center bonds BCB' and the closeness of the total overlap population σt to its maximum value. We have established the localization of the natural MOs on the bonds CH, BH, and BCB', and for molecule I also on the CBC' bonds. The effects of conjugation of bonds in the closo-carborane polyhedron are apparent in the linear dependence of these MOs. The corresponding nonorthogonal hybrid AOs of carbon and boron are also linearly dependent. We have formulated the concept of unshared population of an atom.

UR - http://www.scopus.com/inward/record.url?scp=34250109454&partnerID=8YFLogxK

U2 - 10.1007/BF00536360

DO - 10.1007/BF00536360

M3 - Article

AN - SCOPUS:34250109454

VL - 23

SP - 422

EP - 427

JO - Theoretical and Experimental Chemistry

JF - Theoretical and Experimental Chemistry

SN - 0040-5760

IS - 4

ER -

ID: 13350430