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Titolo:
MOLECULAR-STRUCTURE OF ETHYNYLBENZENE FROM ELECTRON-DIFFRACTION AND ABINITIO MOLECULAR-ORBITAL CALCULATIONS
Autore:
SCHULTZ G; NAGY T; PORTALONE G; RAMONDO F; HARGITTAI I; DOMENICANO A;
Indirizzi:
LORAND EOTVOS UNIV,HUNGARIAN ACAD SCI,STRUCT CHEM RES GRP,PF 117 H-1431 BUDAPEST HUNGARY LORAND EOTVOS UNIV,HUNGARIAN ACAD SCI,STRUCT CHEM RES GRP,PF 117 H-1431 BUDAPEST HUNGARY CNR,INST STRUCT CHEM MONTEROTONDO ITALY UNIV ROMA LA SAPIENZA,DEPT CHEM I-00185 ROME ITALY TECH UNIV BUDAPEST,INST GEN S ANALYT CHEM H-1521 BUDAPEST HUNGARY UNIV LAQUILA,DEPT CHEM I-67100 LAQUILA ITALY
Titolo Testata:
Structural chemistry
fascicolo: 3, volume: 4, anno: 1993,
pagine: 183 - 190
SICI:
1040-0400(1993)4:3<183:MOEFEA>2.0.ZU;2-P
Fonte:
ISI
Lingua:
ENG
Soggetto:
RING DISTORTIONS; CRYSTAL; GEOMETRY; GAS; PHENYLACETYLENE; SPECTRUM; ROTATION; PHASE;
Keywords:
SUBSTITUTED BENZENES; GAS-PHASE ELECTRON DIFFRACTION; ETHYNYLBENZENE; BENZENE RING DEFORMATION;
Tipo documento:
Article
Natura:
Periodico
Settore Disciplinare:
Science Citation Index Expanded
Citazioni:
34
Recensione:
Indirizzi per estratti:
Citazione:
G. Schultz et al., "MOLECULAR-STRUCTURE OF ETHYNYLBENZENE FROM ELECTRON-DIFFRACTION AND ABINITIO MOLECULAR-ORBITAL CALCULATIONS", Structural chemistry, 4(3), 1993, pp. 183-190

Abstract

The molecular structure and benzene ring distortions of ethynylbenzene have been investigated by gas-phase electron diffraction and ab initio MO calculations at the HF/6-31G and 6-31G** levels. Least-squares refinement of a model with C2v symmetry, with constraints from the MO calculations, yielded the following important bond distances and angles: r(g) (C(i)-C(o)) = 1.407 +/- 0.003 angstrom, r(g) (C(o)-C(m)) = 1.397 +/- 0.003 angstrom, r(g) (C(m)-C(p)) = 1.400 +/- 0.003 angstrom, r(g) (C(i)-CCH) = 1.436 +/- 0.004 angstrom, r(g) (C=C) = 1.205 +/- 0.005angstrom, angle C(o)-C(i)-C(o) = 119.8 +/- 0.4-degrees. The deformation of the benzene ring of ethynylbenzene given by the MO calculations,including angle C(o)-C(i)-C(o) = 119.4-degrees, is insensitive to thebasis set used and agrees with that obtained by low-temperature X-raycrystallography for the phenylethynyl fragment, C6H5-C=C-, in two different crystal environments. The partial substitution structure of ethynylbenzene from microwave spectroscopy is shown to be inaccurate in the ipso region of the benzene ring.

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Documento generato il 24/09/20 alle ore 10:06:31