NDLI: Theoretical vibrational spectra and thermodynamics of organic semiconductive tetrathiafulvalene and its cation radical.

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Theoretical vibrational spectra and thermodynamics of organic semiconductive tetrathiafulvalene and its cation radical.

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Theoretical vibrational spectra and thermodynamics of organic semiconductive tetrathiafulvalene and its cation radical.

Content Provider	World Health Organization (WHO)-Global Index Medicus
Author	Singh, N. P. Mukherjee, V.
Description	Author Affiliation: Mukherjee V ( Physics, Sambalpur University Institute of Information Technology (SUIIT), Sambalpur, India. Electronic address: vmukherjee@suiit.ac.in.)
Abstract	Molecular structure in optimum geometry and vibrational frequencies of pentafulvalene [bicyclopentyliden-2,4,2',4'-tetraene], tetrathiafulvalene [2,2'-bis(1,3-dithiolylidene)] and its cation are calculated. All the calculations are carried out by employing density functional theory incorporated with a suitable basis set. Normal coordinate analysis is also employed to scale the DFT calculated frequencies and to calculate potential energy distributions. The molecular structures and vibrational frequencies are compared for both the pentafulvalene and tetrathiafulvalene molecules. The effect upon geometry and vibrational frequencies of TTF due to charge transfer has also been studied. The vibrational partition function and hence, the thermodynamical properties, such as Helmholtz free energy, entropy, specific heat at constant volume and enthalpy are also calculated and compared for the title molecules. The reason of conductivity of tetrathiafulvalene has been tried to explain on the basis of molecular geometry and normal modes. Study of vibrational partition function exhibits that below 109 K, PFV starts to condense.
ISSN	13861425
Volume Number	117
e-ISSN	18733557
Journal	Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy
Language	English
Publisher	Elsevier
Publisher Date	2014-01-03
Publisher Place	Great Britain (UK)
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	Heterocyclic Compounds Chemistry Quantum Theory Thermal Conductivity Thermodynamics Vibration Cations Entropy Models, Molecular Molecular Structure Spectroscopy, Fourier Transform Infrared Journal Article Research Support, Non-u.s. Gov't Discipline Spectroscopy
Content Type	Text
Resource Type	Article
Subject	Spectroscopy Atomic and Molecular Physics, and Optics Analytical Chemistry Instrumentation

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