Vibrational properties of 3,5-Bis (4-hydroxy phenyl)-2,4,6-trimethyl cyclohexanone: A quantum chemical study

Vibrational properties of 3,5-Bis (4-hydroxy phenyl)-2,4,6-trimethyl cyclohexanone: A quantum chemical study

: In the present study, the vibrational properties of 3,5-(4-hydroxyphenyl)-2,4,6-trimethyl cyclohexanone molecule was obtained by computational analysis of organic molecule under investigation by employing DFT and HF level using 6-311G and 6-311++G basis sets. The vibrational frequencies of the mol...

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Bibliographische Detailangaben
Hauptverfasser: Karunathan, R., Shobhana, E., Babu, B., Kannan, R., Thirumoorthi, P.
Format: Tagungsbericht
Sprache:eng
Schlagworte:
Cyclohexanone
Mathematical analysis
Organic chemistry
Quantum chemistry
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Zusammenfassung:: In the present study, the vibrational properties of 3,5-(4-hydroxyphenyl)-2,4,6-trimethyl cyclohexanone molecule was obtained by computational analysis of organic molecule under investigation by employing DFT and HF level using 6-311G and 6-311++G basis sets. The vibrational frequencies of the molecule were calculated and the results are tabulated using ab initio and DFT calculations.
ISSN:0094-243X
1551-7616
DOI:10.1063/5.0125804