Free-jet rotational spectrum and ab initio calculations of formanilide

被引：18

作者：

Ottaviani, P ^{[1
]}

Melandri, S ^{[1
]}

Maris, A ^{[1
]}

Favero, PG ^{[1
]}

Caminati, W ^{[1
]}

机构：

[1] Univ Bologna, Dipartimento Chim G Ciamician, I-40126 Bologna, Italy

来源：

JOURNAL OF MOLECULAR SPECTROSCOPY | 2001年 / 205卷 / 01期

关键词：

conformational equilibria; free-jets; rotational spectroscopy; ab initio calculations;

D O I：

10.1006/jmsp.2000.8243

中图分类号：

O64 [物理化学（理论化学）、化学物理学]; O56 [分子物理学、原子物理学];

学科分类号：

070203 ; 070304 ; 081704 ; 1406 ;

摘要：

Formanilide has been investigated by free-jet millimeter-wave absorption spectroscopy. The rotational spectrum of the conformer with the formyl hydrogen anti to the phenyl group has been assigned. Several rotational transitions of the ground state have been measured for both normal and ND isotopic species. All the atoms of the peptidic group are coplanar to the ring. (C) 2001 Academic Press.

引用

页码：173 / 176

页数：4

共 20 条

[1] Free jet absorption millimeter wave spectrum of pyrrolidine: Assignment of a second, equatorial, the most stable conformer [J].

Caminati, W ;

Dell' Erba, A ;

Maccaferri, G ;

Favero, PG .

JOURNAL OF MOLECULAR SPECTROSCOPY, 1998, 191 (01) :45-48

[2] CONFORMATIONAL AND STRUCTURAL-ANALYSIS OF METHYL HYDRAZINOCARBOXYLATE BY MICROWAVE SPECTROSCOPY AND ABINITIO GEOMETRY REFINEMENTS [J].

CAMINATI, W ;

FANTONI, AC ;

SCHAFER, L ;

SIAM, K ;

VANALSENOY, C .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1986, 108 (15) :4364-4367

[3] Free jet rotational spectrum and ab initio calculations of acetanilide [J].

Caminati, W ;

Maris, A ;

Millemaggi, A .

NEW JOURNAL OF CHEMISTRY, 2000, 24 (10) :821-824

[4] MICROWAVE SPECTRUM AND MOLECULAR STRUCTURE OF FORMAMIDE [J].

COSTAIN, CC ;

DOWLING, JM .

JOURNAL OF CHEMICAL PHYSICS, 1960, 32 (01) :158-165

[5] Molecular and supramolecular structures of N-phenyl formamide and its hydrated clusters [J].

Dickinson, JA ;

Hockridge, MR ;

Robertson, EG ;

Simons, JP .

JOURNAL OF PHYSICAL CHEMISTRY A, 1999, 103 (35) :6938-6949

[6] Rotational spectrum and ab initio calculations of N-methylformamide [J].

Fantoni, AC ;

Caminati, W .

JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS, 1996, 92 (03) :343-346

[7]

FRISCH MJ, 1995, GAUSSAIN 94 REVISION

[8] Theory versus experiment in jet spectroscopy: Glycolic acid [J].

Godfrey, PD ;

Rodgers, FM ;

Brown, RD .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1997, 119 (09) :2232-2239

[9] MOLECULAR-STRUCTURE AND INTERNAL MOTION OF FORMAMIDE FROM MICROWAVE-SPECTRUM [J].

HIROTA, E ;

SUGISAKI, R ;

NIELSEN, CJ ;

SORENSEN, GO .

JOURNAL OF MOLECULAR SPECTROSCOPY, 1974, 49 (02) :251-267

[10] CRYSTAL-STRUCTURE OF ACETANILIDE AT 15 AND 295 K BY NEUTRON-DIFFRACTION - LACK OF EVIDENCE FOR PROTON-TRANSFER ALONG THE N-H-CENTER-DOT-CENTER-DOT-CENTER-DOT-O HYDROGEN-BOND [J].

JOHNSON, SW ;

ECKERT, J ;

BARTHES, M ;

MCMULLAN, RK ;

MULLER, M .

JOURNAL OF PHYSICAL CHEMISTRY, 1995, 99 (44) :16253-16260

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