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Paper Title
DFT BASED INVESTIGATIONS OF PHYSICO-CHEMICAL PROPERTIES AND QUANTUM MECHANICAL CALCULATIONS OF PENTACHLOROBENZALDEHYDES
Authors
SACHIN KUMAR
Keywords
Pentachlorobenzaldehyde, Gaussian 09W, Becke-3Lee-Yang-Parr (B3LYP), Thermodynamic properties, HOMO-LUMO, MSEP
Abstract
Substituted benzaldehydes are the simple aromatic aldehydes and their derivatives are widely used in different industries such as dyes, flavouring, artificial flavours, solvents etc. they also exhibit different biological activities. Due to these reasons, there exist a vast scope of study of substituted benzaldehydes, in this light pentachlorobenzaldehyde is reported for study. The quantum mechanical calculations are performed with the help of Gaussian 09W program package using the Becke-3Lee-Yang-Parr (B3LYP) functional supplemented with the standard 6-31G (dp) basis set. The thermodynamic properties are discussed with the different thermodynamic properties obtained in the temperature range 200K-1500K. Frontier molecular orbits (HOMO-LUMO) and molecular electro-static potentials (MESP) are also studied.
IJCRT's Publication Details
Unique Identification Number - IJCRT2201605
Paper ID - 215519
Page Number(s) - f427-f435
Pubished in - Volume 10 | Issue 1 | January 2022
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Publisher Name - IJCRT | www.ijcrt.org | ISSN : 2320-2882
E-ISSN Number - 2320-2882
Cite this article
SACHIN KUMAR, "DFT BASED INVESTIGATIONS OF PHYSICO-CHEMICAL PROPERTIES AND QUANTUM MECHANICAL CALCULATIONS OF PENTACHLOROBENZALDEHYDES", International Journal of Creative Research Thoughts (IJCRT), ISSN:2320-2882, Volume.10, Issue 1, pp.f427-f435, January 2022, Available at :http://www.ijcrt.org/papers/IJCRT2201605.pdf
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Submit Manuscript Online Impact Factor: 7.97 Review Results : Within 02-03 Days Paper Publication : Within 02-03 Days
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ISSN: 2320-2882 Impact Factor: 7.97 and ISSN APPROVED Journal Starting Year (ESTD) : 2013
ISSN and 7.97 Impact Factor Details
ISSN: 2320-2882 Impact Factor: 7.97 and ISSN APPROVED Journal Starting Year (ESTD) : 2013
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