Showing papers in "Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy in 1983"
TL;DR: In this article, a complete vibrational study of crystalline V2O5 was performed and all the normal modes of vibration have been described in terms of potential energy distribution and the cartesian displacements.
285 citations
TL;DR: In this paper, the vibrational fundamental frequencies were assigned in terms of Cs molecular symmetry, primarily on the basis of transferring frequencies for similar modes and force constants from acrolein and other related molecules, plus the Redlich-Teller and reduced Redlich Teller product rules.
86 citations
TL;DR: In this paper, the infrared and Raman spectra of C6H5OCD3, C6D5OCH3, and C 6D5 OCD3 have been recorded in the liquid state.
76 citations
TL;DR: In this article, the system of pyrene and β-cyclodextrin in aqueous solution has been studied by fluorescence spectral measurements, and the 1:1 inclusion complex is formed between them.
67 citations
TL;DR: In this paper, a 46-parameter modified valence force field was determined for pyridine and its deuterium and methyl derivatives, and the average error between the 777 observed and calculated frequencies is 7.8 cm−1 or 0.98%.
57 citations
TL;DR: In this article, the authors showed that the geometry of 2-phenylbenzimidazole is the same in S0 and S1 electronic states. And they also calculated excited state equilibrium constants for PBI+ and PBI− equilibria.
55 citations
TL;DR: In this paper, the relation between the intensity ratio R and the frequency separation Δ of the Fermi doublet components ν + and ν − in the Raman spectra of CO 2 in dense gas, liquid, solid and aqueous solutions is used to establish the correct assignment of the levels to ν 1 and 2ν 2.
51 citations
TL;DR: In this paper, a normal coordinate analysis of l -alanine is performed and the authors find that the zwitterion form is more stable than the amide form in the temperature range studied here.
47 citations
TL;DR: In this paper, a normal coordinate analysis has been performed on the unit cell of uracil and bands due to NH in-plane and out-of-plane bending modes were assigned.
47 citations
TL;DR: In this article, the vibrational assignment of the internal modes of 2,2′-bipyridine is discussed using i.r. and Raman spectra in polarized light.
45 citations
TL;DR: In this paper, a transferable valence force field was applied to glycolic acid and methyl glycolate by applying a general scheme of constraints, and the set of force constants for the two molecules was reduced to 88 parameters in total, 34 of them being transferred from acetic acid andmethyl acetate.
TL;DR: In this article, the influence of the interaction of N 2 and CO on the νOH, δ OH, νCO and τOH bands of methanol was studied by recording the i.r. spectrum in N 2, CO and mixed Ar/N 2 and Ar/CO matrices; shifts of these bands from the argon values were larger in some mixed matrices than in pure N 2 or CO.
TL;DR: In this paper, a normal mode analysis of the crystal spectrum of 2,2′-bipyridine was carried out using a previously determined intramolecular force field and an intermolecular potential described in terms of interactions among non-bonded atoms.
TL;DR: In this paper, the formation constants of polynuclear molybdates in aqueous solution were investigated by the use of laser Raman spectroscopy, and it was found from Raman measurements and chemical analysis of salts that two species of Mo 6 O 2 − 19 and Mo 12 O 2− 37, except for Mo 7 O 6− 24 and Mo 8 O 4− 26 to be known, exist in weakly acidic solutions.
TL;DR: In this article, the excited state dipole moments of a number of monosubstituted benzenes in their 1 L a and 1 L b states are estimated from solvent induced shifts in the corresponding electronic absorption bands by following a recently indicated modified procedure.
TL;DR: Theoretical arguments are presented, based on Davydov's exciton theory, for expecting the presence of coupling between the C�O transition dipoles in uracil.
TL;DR: In this article, the mid-infrared (4000-400 cm −1 ) spectra in KBr matrix of the title compound (TATB) and four of its isotopic derivatives have been analysed for the purpose of vibrational assignments.
TL;DR: In this paper, the charge transfer interactions of N -methylquinolinium ion with aniline and substituted anilines have been investigated by electronic absorption spectroscopy and thermodynamic data determined.
TL;DR: In this article, the reflection spectra of gypsum single crystals have been measured and analyzed using the Kramers-Kronig relation and the transverse and longitudinal frequencies are obtained together with the optical and dielectric constants of the crystal.
TL;DR: In this paper, the procedure for estimating excited state dipole moments from solvatochromic shifts in electronic spectra is modified in a systematic and logical manner, and results obtained by the proposed approach are in good agreement with those from other independent methods such as optical stark effect, microwave stark effect and etc.
TL;DR: Zusammenfassung et al. as mentioned in this paper used the Raman spectra of the anhydrous perchlorates KClO4, RbClO 4, and CsClO 2 to assign the internal ClO − 4 modes with the help of Raman single crystal measurements.
TL;DR: In this paper, complete vibrational assignments for trimethylene oxide and its deuterated derivatives β-d2, α, α′-d4, d6, and α −d2 are presented.
TL;DR: In this paper, the resonance Raman profile for the Schiff-base complex N,N′ -bis(salicyladehyde)- o -diaminobenzene nickel (II) has been measured at 290 and 10 K and the main peaks assigned.
TL;DR: In this article, the infrared and Raman spectra of the series of alkali metal salts of the monoanion radical of tetracyanoquinodimethane MTCNQ (M = Li, Na and K) are observed and analyzed both in the low-frequency lattice vibration region and in the intramolecular vibration region.
TL;DR: In this paper, the authors evaluated the force field of oxetane at three different values of the puckering angle by ab initio SCF calculations, using the 4-21 basis set.
TL;DR: A vibrational assignment of observed wavenumbers is proposed and intensity changes associated with distinctive polymorphic forms are discussed in this article, where vanadyl phthalocyanine films (∼ 100 nm) deposited on glass and quartz subtrates at different temperatures have been studied.
TL;DR: The low excitation energy band appeared in the electronic spectra of some 4-hydroxyazobenzene derivatives is assigned to an electronic transition of the type n-π*.
TL;DR: In this article, the i.r. spectra of 2-bromoethanol, 2-iodo-ethanol and their OD-deuterated analogues have been recorded in argon and nitrogen matrices at 13 K. A vibrational assignment, supported by normal coordinate calculations, is presented.
TL;DR: In this paper, the infrared and low-temperature Raman spectra of Cs 3 VCl 6 ·4H 2 O, CS 2 CrCl 5 · 4H 2O, Cs 2 TiCl 5·4H2O, and CS 2 VBr 5 ·4 H 2 O have been measured in the region from 4000 to 200 or 100cm −1.