Log InRegister
Quick Links : The Mindat ManualThe Rock H. Currier Digital LibraryMindat Newsletter [Free Download]
Home PageAbout MindatThe Mindat ManualHistory of MindatCopyright StatusWho We AreContact UsAdvertise on Mindat
Donate to MindatCorporate SponsorshipSponsor a PageSponsored PagesMindat AdvertisersAdvertise on Mindat
Learning CenterWhat is a mineral?The most common minerals on earthInformation for EducatorsMindat ArticlesThe ElementsThe Rock H. Currier Digital LibraryGeologic Time
Minerals by PropertiesMinerals by ChemistryMineral Visual ExplorerAdvanced Locality SearchRandom MineralRandom LocalitySearch by minIDLocalities Near MeSearch ArticlesSearch GlossaryMore Search Options
Search For:
Mineral Name:
Locality Name:
Keyword(s):
 
The Mindat ManualAdd a New PhotoRate PhotosLocality Edit ReportCoordinate Completion ReportAdd Glossary Item
Mining CompaniesStatisticsUsersMineral MuseumsClubs & OrganizationsMineral Shows & EventsThe Mindat DirectoryDevice SettingsThe Mineral QuizTime Machine
Photo SearchPhoto GalleriesSearch by ColorPhoto Colour ExplorerNew Photos TodayNew Photos YesterdayMembers' Photo GalleriesPast Photo of the Day GalleryPhotography

Bhavani, K., Renuga, S., Muthu, S., Sankara narayanan, K. (2015) Quantum mechanical study and spectroscopic (FT-IR, FT-Raman, 13C, 1H) study, first order hyperpolarizability, NBO analysis, HOMO and LUMO analysis of 2-acetoxybenzoic acid by density functional methods. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 136. 1260-1268 doi:10.1016/j.saa.2014.10.012

Advanced
   -   Only viewable:
Reference TypeJournal (article/letter/editorial)
TitleQuantum mechanical study and spectroscopic (FT-IR, FT-Raman, 13C, 1H) study, first order hyperpolarizability, NBO analysis, HOMO and LUMO analysis of 2-acetoxybenzoic acid by density functional methods
JournalSpectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy
AuthorsBhavani, K.Author
Renuga, S.Author
Muthu, S.Author
Sankara narayanan, K.Author
Year2015 (February)Volume136
PublisherElsevier BV
DOIdoi:10.1016/j.saa.2014.10.012Search in ResearchGate
Generate Citation Formats
Mindat Ref. ID16396258Long-form Identifiermindat:1:5:16396258:4
GUID0
Full ReferenceBhavani, K., Renuga, S., Muthu, S., Sankara narayanan, K. (2015) Quantum mechanical study and spectroscopic (FT-IR, FT-Raman, 13C, 1H) study, first order hyperpolarizability, NBO analysis, HOMO and LUMO analysis of 2-acetoxybenzoic acid by density functional methods. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 136. 1260-1268 doi:10.1016/j.saa.2014.10.012
Plain TextBhavani, K., Renuga, S., Muthu, S., Sankara narayanan, K. (2015) Quantum mechanical study and spectroscopic (FT-IR, FT-Raman, 13C, 1H) study, first order hyperpolarizability, NBO analysis, HOMO and LUMO analysis of 2-acetoxybenzoic acid by density functional methods. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 136. 1260-1268 doi:10.1016/j.saa.2014.10.012
In(2015) Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy Vol. 136. Elsevier BV

See Also

These are possibly similar items as determined by title/reference text matching only.

Muthu, S., Uma Maheswari, J. (2012) Quantum mechanical study and spectroscopic (FT-IR, FT-Raman, 13C, 1H, UV) study, first order hyperpolarizability, NBO analysis, HOMO and LUMO analysis of 4-[(4-aminobenzene) sulfonyl] aniline by ab initio HF and density functional method. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 92. 154-163 doi:10.1016/j.saa.2012.02.056
Ramachandran, G., Muthu, S., Renuga, S. (2013) Quantum mechanical study of the structure and spectroscopic (FT-IR, FT-Raman), first-order hyperpolarizability, NBO and HOMO–LUMO analysis of S-S-2 methylamino-1-phenyl propan-1-ol. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 107. 386-398 doi:10.1016/j.saa.2013.01.026
Sheela, N.R., Sampathkrishnan, S., Thirumalai Kumar, M., Muthu, S. (2013) Synthesis, spectroscopic (FT-IR, FT-Raman, 13C, 1H, UV) study, first order hyperpolarizability, NBO analysis, HOMO and LUMO analysis of 2(2-Hydroxyphenyl)-N-(4-Methylphenyl) Nitrone. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 109. 272-281 doi:10.1016/j.saa.2013.03.030
Kuruvilla, Tintu K., Prasana, Johanan Christian, Muthu, S., George, Jacob, Mathew, Sheril Ann (2018) Quantum mechanical and spectroscopic (FT-IR, FT-Raman) study, NBO analysis, HOMO-LUMO, first order hyperpolarizability and molecular docking study of methyl[(3R)-3-(2-methylphenoxy)-3-phenylpropyl]amine by density functional method. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 188. 382-393 doi:10.1016/j.saa.2017.07.029
Senthil kumar, J., Jeyavijayan, S., Arivazhagan, M. (2015) Spectroscopic (FT-IR and FT-Raman) investigation, first order hyperpolarizability, NBO, HOMO–LUMO and MEP analysis of 6-nitrochromone by ab initio and density functional theory calculations. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 136. 771-781 doi:10.1016/j.saa.2014.09.094
Chaitanya, K. (2012) Molecular structure, vibrational spectroscopic (FT-IR, FT-Raman), UV–vis spectra, first order hyperpolarizability, NBO analysis, HOMO and LUMO analysis, thermodynamic properties of benzophenone 2,4-dicarboxylic acid by ab initio HF and density functional method. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 86. 159-173 doi:10.1016/j.saa.2011.09.069
Venkata Prasad, K., Samatha, K., Jagadeeswara Rao, D., Santhamma, C., Muthu, S., Mark Heron, B. (2015) Spectroscopic studies (FT-IR, FT-Raman, UV–Visible), normal co-ordinate analysis, first-order hyperpolarizability and HOMO, LUMO studies of 3,4-dichlorobenzophenone by using Density Functional Methods. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 151. 644-654 doi:10.1016/j.saa.2015.07.001
Jeyavijayan, S. (2015) Molecular structure, spectroscopic (FTIR, FT-Raman, 13C and 1H NMR, UV), polarizability and first-order hyperpolarizability, HOMO–LUMO analysis of 2,4-difluoroacetophenone. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 136. 553-566 doi:10.1016/j.saa.2014.09.069
Prabavathi, N., Nilufer, A., Krishnakumar, V. (2012) Quantum mechanical study of the structure and spectroscopic (FT-IR, FT-Raman, 13C, 1H and UV), NBO and HOMO–LUMO analysis of 2-quinoxaline carboxylic acid. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 92. 325-335 doi:10.1016/j.saa.2012.02.105
Chandra, S., Saleem, H., Sebastian, S., Sundaraganesan, N. (2011) The spectroscopic (FT-IR, FT-Raman), NCA, first order hyperpolarizability, NBO analysis, HOMO and LUMO analysis of l-cysteine by ab inito HF and density functional method. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 78 (5) 1515-1524 doi:10.1016/j.saa.2011.01.043
Arivazhagan, M., Subhasini, V.P., Kavitha, R., Senthilkumar, R. (2014) The spectroscopic (FT-IR, FT-Raman), MESP, first order hyperpolarizability, NBO analysis, HOMO and LUMO analysis of 1,5-dimethyl napthalene by density functional method. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 131. 636-646 doi:10.1016/j.saa.2014.04.019
 
and/or  
Mindat.org® is an outreach project of the Hudson Institute of Mineralogy, a 501(c)(3) not-for-profit organization. Mindat® and mindat.org® are registered trademarks of the Hudson Institute of Mineralogy.
Copyright © mindat.org and the Hudson Institute of Mineralogy 1993-2026, except where stated. Most political location boundaries are © OpenStreetMap contributors. Mindat.org relies on the contributions of thousands of members and supporters. Founded in 2000 by Jolyon Ralph and Ida Chau.
To cite: Ralph, J., Von Bargen, D., Martynov, P., Zhang, J., Que, X., Prabhu, A., Morrison, S. M., Li, W., Chen, W., & Ma, X. (2025). Mindat.org: The open access mineralogy database to accelerate data-intensive geoscience research. American Mineralogist, 110(6), 833–844. doi:10.2138/am-2024-9486.
Privacy Policy - Terms & Conditions - Contact Us / DMCA issues - Report a bug/vulnerability Current server date and time: June 7, 2026 22:05:13
Go to top of page