PMID- 26144387
OWN - NLM
STAT- MEDLINE
DCOM- 20160517
LR  - 20150805
IS  - 1873-3476 (Electronic)
IS  - 0378-5173 (Linking)
VI  - 491
IP  - 1-2
DP  - 2015 Aug 1
TI  - DFT-B3LYP computations of electro and thermo molecular characteristics and mode 
      of action of fungicides (chlorophenols).
PG  - 277-84
LID - S0378-5173(15)30015-6 [pii]
LID - 10.1016/j.ijpharm.2015.06.048 [doi]
AB  - Density functional theoretical (DFT) calculations of the pesticides; 
      2-chlorophenol (2-CP), 2,4,6-trichlorophenol (TCP) and pentachlorophenol (PCP) 
      have been carried out using 6-311++G** basis set available on Gaussian-09 
      software in order to optimize the molecular structures. The optimized geometry of 
      the molecules has been found to possess Cs symmetry. The charge transfer 
      phenomena occurring in the molecules have been exhibited by (HOMO-LUMO) analysis. 
      The molecular ESP values and mappings of electron density iso-surface with the 
      molecular electrostatic potential (MEP), have been carried out to achieve the 
      information of the size, shape, charge density distribution and site of chemical 
      reactivity of the molecules. Thermo molecular characteristics have been computed 
      to achieve essential environmental influence on the activities of fungicides.
CI  - Copyright (c) 2015 Elsevier B.V. All rights reserved.
FAU - Dixit, V
AU  - Dixit V
AD  - Spectroscopy Laboratory, Department of Physics, Banaras Hindu University, 
      Varanasi 221005, India. Electronic address: vikazlmp@yahoo.com.
FAU - Yadav, R A
AU  - Yadav RA
AD  - Spectroscopy Laboratory, Department of Physics, Banaras Hindu University, 
      Varanasi 221005, India.
LA  - eng
PT  - Journal Article
DEP - 20150702
PL  - Netherlands
TA  - Int J Pharm
JT  - International journal of pharmaceutics
JID - 7804127
RN  - 0 (Chlorophenols)
RN  - 0 (Fungicides, Industrial)
SB  - IM
MH  - Chlorophenols/*chemistry
MH  - Electron Spin Resonance Spectroscopy
MH  - Electrons
MH  - Fungicides, Industrial/*chemistry
MH  - Models, Molecular
MH  - Quantum Theory
MH  - Software
MH  - Spectrum Analysis, Raman
OTO - NOTNLM
OT  - Fungicides
OT  - HOMO-LUMO
OT  - MEPs
OT  - MK charges
OT  - Optimized geometry
OT  - Partition function
EDAT- 2015/07/07 06:00
MHDA- 2016/05/18 06:00
CRDT- 2015/07/07 06:00
PHST- 2015/02/07 00:00 [received]
PHST- 2015/06/24 00:00 [revised]
PHST- 2015/06/25 00:00 [accepted]
PHST- 2015/07/07 06:00 [entrez]
PHST- 2015/07/07 06:00 [pubmed]
PHST- 2016/05/18 06:00 [medline]
AID - S0378-5173(15)30015-6 [pii]
AID - 10.1016/j.ijpharm.2015.06.048 [doi]
PST - ppublish
SO  - Int J Pharm. 2015 Aug 1;491(1-2):277-84. doi: 10.1016/j.ijpharm.2015.06.048. Epub 
      2015 Jul 2.