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Titolo:
Experimental and theoretical electronic charge densities in molecular crystals
Autore:
Kulkarni, GU; Gopalan, RS; Rao, CNR;
Indirizzi:
Jawaharlal Nehru Ctr Adv Sci Res, Chem & Phys Mat Unit, Bangalore 560064, Karnataka, India Jawaharlal Nehru Ctr Adv Sci Res Bangalore Karnataka India 560064 , India
Titolo Testata:
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
, volume: 500, anno: 2000,
pagine: 339 - 362
SICI:
0166-1280(20000403)500:<339:EATECD>2.0.ZU;2-4
Fonte:
ISI
Lingua:
ENG
Soggetto:
X-RAY-DIFFRACTION; HYDROGEN-BONDED COMPLEXES; TOPOLOGICAL ANALYSIS; NEUTRON-DIFFRACTION; P-NITROPHENOL; REFINEMENTS; COMPOUND; DISTRIBUTIONS; PHASES; ALPHA;
Keywords:
electronic charge densities; molecular crystals; topological properties;
Tipo documento:
Article
Natura:
Periodico
Settore Disciplinare:
Physical, Chemical & Earth Sciences
Citazioni:
77
Recensione:
Indirizzi per estratti:
Indirizzo: Rao, CNR Jawaharlal Nehru Ctr Adv Sci Res, Chem & Phys Mat Unit, Jakkur PO, Bangalore 560064, Karnataka, India Jawaharlal Nehru Ctr Adv Sci Res Jakkur PO Bangalore Karnataka India 560064
Citazione:
G.U. Kulkarni et al., "Experimental and theoretical electronic charge densities in molecular crystals", J MOL ST-TH, 500, 2000, pp. 339-362

Abstract

Electronic charge density distribution in molecular systems has been described in terms of the topological properties. After briefly reviewing methods of obtaining charge densities from X-ray diffraction and theory, typical case studies are discussed. These studies include rings and cage systems, hydrogen bonded solids, polymorphic solids and molecular NLO materials. It is shown how combined experimental and theoretical investigations of charge densities in molecular crystals can provide useful insights into electronicstructure and reactivity. (C) 2000 Elsevier Science B.V. All rights reserved.

ASDD Area Sistemi Dipartimentali e Documentali, Università di Bologna, Catalogo delle riviste ed altri periodici
Documento generato il 04/12/20 alle ore 13:03:42