Tuning intramolecular anharmonic vibrational coupling in 4-nitroaniline by solvent-solute interaction

被引：6

作者：

Dreyer, J. ^{[1
]}

Kozich, V. ^{[1
]}

Werncke, W. ^{[1
]}

机构：

[1] Max Born Inst, D-12489 Berlin, Germany

来源：

JOURNAL OF CHEMICAL PHYSICS | 2007年 / 127卷 / 23期

关键词：

D O I：

10.1063/1.2806804

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 [物理化学]; 081704 [应用化学];

摘要：

Applying a combined experimental and theoretical approach we demonstrate that doublets of the nu(s)(NO2) band of 4-nitroaniline which have been observed in several environments originate from Fermi resonances. Changes of the line shapes typical for Fermi resonances are reported also for other isotopomers of 4-nitroaniline, however, for each of them in different solvents and solvent mixtures. Simulations of the infrared spectra based on the solvatochromic frequency shifts of the nu(s)(NO2) vibration determined experimentally together with calculated cubic couplings with overtones and combination bands account for the experimental findings. (c) 2007 American Institute of Physics.

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页数：7

相关论文

共 28 条

[1]

Cooling of hot para-nitroaniline probed by non-resonant Raman scattering [J].

An, QR ;

Gilch, P .

CHEMICAL PHYSICS LETTERS, 2002, 363 (3-4) :397-403

[2]

INFRARED-SPECTRA, DYNAMIC AND ELECTROOPTICAL PARAMETERS OF AMINOGROUP OF SUBSTITUTED ANILINES IN H-BONDED 1/1 COMPLEXES [J].

BORISENKO, VE ;

TUCHKOVA, EI .

SPECTROSCOPY LETTERS, 1994, 27 (06) :741-762

[3]

Molecular first hyperpolarizability of push-pull polyenes: Relationship between electronic and vibrational contribution by a two-state model [J].

Castiglioni, C ;

DelZoppo, M ;

Zerbi, G .

PHYSICAL REVIEW B, 1996, 53 (20) :13319-13325

[4]

EXPERIMENTAL MOLECULAR HYPERPOLARIZABILITIES FROM VIBRATIONAL-SPECTRA IN SYSTEMS WITH LARGE ELECTRON-PHONON COUPLING [J].

CASTIGLIONI, C ;

DELZOPPO, M ;

ZULIANI, P ;

ZERBI, G .

SYNTHETIC METALS, 1995, 74 (02) :171-177

[5]

CHEMLA DS, 1987, NONLINEAR OPTICAL PR, V1

[6]

Hydrogen-bonded acetic acid dimers: Anharmonic coupling and linear infrared spectra studied with density-functional theory [J].

Dreyer, J .

JOURNAL OF CHEMICAL PHYSICS, 2005, 122 (18)

[7]

Excitation wavelength dependence of the Raman-Stokes shift of N,N-dimethyl-p-nitroaniline [J].

Fujisawa, T ;

Terazima, M ;

Kimura, Y .

JOURNAL OF CHEMICAL PHYSICS, 2006, 124 (18)

[8]

Resonance Raman study of the solvation of p-nitroaniline in supercritical water [J].

Fujisawa, T. ;

Terazima, M. ;

Kimura, Y. ;

Maroncelli, M. .

CHEMICAL PHYSICS LETTERS, 2006, 430 (4-6) :303-308

[9]

Energy flow in push-pull chromophores:: Vibrational dynamics in para-nitroaniline [J].

Gunaratne, T ;

Challa, JR ;

Simpson, MC .

CHEMPHYSCHEM, 2005, 6 (06) :1157-1163

[10]

RAMAN STUDY ON PARA NITROANILINE SINGLE-CRYSTAL .2. INTERNAL VIBRATIONS [J].

HARRAND, M .

JOURNAL OF RAMAN SPECTROSCOPY, 1975, 4 (01) :53-73