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<p>Role of hydrogen bonding in conformational energies of hexachlorophene and its derivatives - A theoretical study</p>

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Title Statement <p>Role of hydrogen bonding in conformational energies of hexachlorophene and its derivatives - A theoretical study</p>
 
Added Entry - Uncontrolled Name Chandrasekar, Prathipa ; Govt., Engineering college, Dharmapuri
Padmanabhan, Kalpana ; Sri Sarada College for Women Salem-16
Lakshminarayanan, Akilandeswari ; Sri Sarada College for Women Salem-16
UGC
 
Uncontrolled Index Term Theoretical and computational chemistry
Theoretical chemistry, Density functional calculations, Conformational energy, Intramolecular hydrogen bonding, Hexachlorophene
 
Summary, etc. <p>Conformational space around two dihedral angles (viz., θ and φ) in hexachlorophene (HCP), dimethylhexachlorophene (DMHCP) and diphenylhexachlorophene (DPHCP), has been scanned at the AM1 level and further the minima optimized at DFT(B3LYP)/6-31G(d) level. All possible hydrogen bonds that may exist in these molecules in different conformations, have been explored. NBO analyses have been carried out to establish the role of hydrogen bonds in resolving the energies of conformers.</p>
 
Publication, Distribution, Etc. Indian Journal of Chemistry -Section A (IJCA)
2020-10-19 12:58:13
 
Electronic Location and Access application/pdf
http://op.niscair.res.in/index.php/IJCA/article/view/19423
 
Data Source Entry Indian Journal of Chemistry -Section A (IJCA); ##issue.vol## 57, ##issue.no## 5 (2018): INDIAN JOURNAL OF CHEMISTRY- SECTION A
 
Language Note en
 
Nonspecific Relationship Entry http://op.niscair.res.in/index.php/IJCA/article/download/19423/62200
http://op.niscair.res.in/index.php/IJCA/article/download/19423/62201
 
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