The gas-phase infrared spectra of phenanthrene-h(10) and phenanthrene-d(10)

被引：19

作者：

Cane, E ^{[1
]}

Miani, A ^{[1
]}

Palmieri, P ^{[1
]}

Tarroni, R ^{[1
]}

Trombetti, A ^{[1
]}

机构：

[1] UNIV BOLOGNA,DIPARTIMENTO CHIM FIS & INORGAN,I-40136 BOLOGNA,ITALY

来源：

SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY | 1997年 / 53卷 / 11期

关键词：

polycyclic aromatics; IR intensities; Ab initio calculations; vapour phase spectra;

D O I：

10.1016/S1386-1425(97)00103-0

中图分类号：

O433 [光谱学];

学科分类号：

0703 ; 070302 ;

摘要：

The IR spectra of phenanthrene-h(10) and -d(10) have been recorded in the vapour phase from 200 to 3200 cm(-1) with a resolution of 0.2 cm(-1), using a multipass cell heated at 90 degrees C. The assignment of the vibrational bands has been performed by comparison with the theoretical spectra, evaluated using Density Functional Theory and Scaled Quantum Mechanical (SQM) force fields. We found that both methods reproduce the sequence of the experimental frequencies to a good accuracy, allowing in most cases consistent and unambiguous assignments. The relative intensities have also been measured and compared with theory. (C) 1997 Elsevier Science B.V.

引用

页码：1839 / 1851

页数：13

共 45 条

[21] INTERPRETATION OF VIBRATIONAL-SPECTRUM OF CRYSTALLINE PHENANTHRENE [J].

GODEC, J ;

COLOMBO, L .

JOURNAL OF CHEMICAL PHYSICS, 1976, 65 (11) :4693-4700

[22] SELF-CONSISTENT MOLECULAR-ORBITAL METHODS .12. FURTHER EXTENSIONS OF GAUSSIAN-TYPE BASIS SETS FOR USE IN MOLECULAR-ORBITAL STUDIES OF ORGANIC-MOLECULES [J].

HEHRE, WJ ;

DITCHFIELD, R ;

POPLE, JA .

JOURNAL OF CHEMICAL PHYSICS, 1972, 56 (05) :2257-+

[23] ELECTRONIC SPECTRA OF PHENANTHRENE IN MIXED CRYSTALS [J].

HOCHSTRASSER, RM ;

SMALL, GJ .

JOURNAL OF CHEMICAL PHYSICS, 1966, 45 (06) :2270-+

[24] REFINEMENT OF STRUCTURE OF ROOM TEMPERATURE PHASE OF PHENANTHRENE, C14H10, FROM X-RAY AND NEUTRON DIFFRACTION DATA [J].

KAY, MI ;

OKAYA, Y ;

COX, DE .

ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL CRYSTALLOGRAPHY AND CRYSTAL CHEMISTRY, 1971, B 27 (JAN15) :26-&

[25] Density functional theory of electronic structure [J].

Kohn, W ;

Becke, AD ;

Parr, RG .

JOURNAL OF PHYSICAL CHEMISTRY, 1996, 100 (31) :12974-12980

[26] Vibrational assignment and definite harmonic force field for porphine .1. Scaled quantum mechanical results and comparison with empirical force field [J].

Kozlowski, PM ;

Jarzecki, AA ;

Pulay, P .

JOURNAL OF PHYSICAL CHEMISTRY, 1996, 100 (17) :7007-7013

[27] Theoretical infrared spectra for polycyclic aromatic hydrocarbon neutrals, cations, and anions [J].

Langhoff, SR .

JOURNAL OF PHYSICAL CHEMISTRY, 1996, 100 (08) :2819-2841

[28] Density functional theory study of vibrational spectra of fluorene [J].

Lee, SY ;

Boo, BH .

JOURNAL OF PHYSICAL CHEMISTRY, 1996, 100 (21) :8782-8785

[29] Structure and vibrational spectra of the azabenzenes. A density functional study including exact exchange contributions [J].

Martin, JML ;

VanAlsenoy, C .

JOURNAL OF PHYSICAL CHEMISTRY, 1996, 100 (17) :6973-6983

[30] Structure and vibrational spectrum of some polycyclic aromatic compounds studied by density functional theory .1. Naphthalene, azulene, phenanthrene, and anthracene [J].

Martin, JML ;

ElYazal, J ;

Francois, JP .

JOURNAL OF PHYSICAL CHEMISTRY, 1996, 100 (38) :15358-15367

← 1 2 3 4 5 →