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Theoretical Study of Some Thermodynamic, Physical Properties and Spectra for Some Antihistamines by Using (DFT, B3LYP, 6-31G)
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| Author:
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NIDAA A.JASIM
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| Abstract:
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In this theoretical study , Ab initio quantum chemistry method ( density function theory DFT ) and ( Gaussian 09) program were applied to the calculation of the balanced geometry of some Antihistamine compounds , N, N-dimethyl-3-phenyl-3-pyridin-2-ylpropan-1-amine ( Pheniramine ) , 3-(4-chlorophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine (Chlorpheniramine) , 3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine (Brompheniramine) , The thermodynamic functions ( E0 , H0 ,A0 , S0 ,CV ) was calculated of compounds studied and also some physical properties (EHOMO,ELUMO , ?E , IP ), electronic and vibration spectra were also studied When comparing the results of the antihistamines that were studied, bromine and chlorine increase the stability of the molecule and reduce its effectiveness, and thus it can be determined which compounds have the least effect on the human body when used as an antihistamine .
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| Keyword:
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Physical, Properties, Theoretical
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| EOI:
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-
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| DOI:
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https://doi.org/10.31838/ijpr/2020.SP2.479
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| Download:
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