Vote for your favorite mineral in #MinCup25! - Stibnite vs. Okenite
It's a battle of dark and light as soft, dramatic stibnite goes up against adorable cottonballs of Okenite.
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 ChemistryAdvanced 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 Quiz
Photo SearchPhoto GalleriesSearch by ColorNew Photos TodayNew Photos YesterdayMembers' Photo GalleriesPast Photo of the Day GalleryPhotography

Balachandran, V., Santhi, G., Karpagam, V., Revathi, B., Karabacak, M. (2015) Spectroscopic investigation, natural bond orbital analysis, HOMO–LUMO and thermodynamic functions of 2-tert-butyl-5-methyl anisole using DFT (B3LYP) calculations. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 136. 451-463 doi:10.1016/j.saa.2014.09.057

Advanced
   -   Only viewable:
Reference TypeJournal (article/letter/editorial)
TitleSpectroscopic investigation, natural bond orbital analysis, HOMO–LUMO and thermodynamic functions of 2-tert-butyl-5-methyl anisole using DFT (B3LYP) calculations
JournalSpectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy
AuthorsBalachandran, V.Author
Santhi, G.Author
Karpagam, V.Author
Revathi, B.Author
Karabacak, M.Author
Year2015 (February)Volume136
PublisherElsevier BV
DOIdoi:10.1016/j.saa.2014.09.057Search in ResearchGate
Generate Citation Formats
Mindat Ref. ID16396316Long-form Identifiermindat:1:5:16396316:1
GUID0
Full ReferenceBalachandran, V., Santhi, G., Karpagam, V., Revathi, B., Karabacak, M. (2015) Spectroscopic investigation, natural bond orbital analysis, HOMO–LUMO and thermodynamic functions of 2-tert-butyl-5-methyl anisole using DFT (B3LYP) calculations. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 136. 451-463 doi:10.1016/j.saa.2014.09.057
Plain TextBalachandran, V., Santhi, G., Karpagam, V., Revathi, B., Karabacak, M. (2015) Spectroscopic investigation, natural bond orbital analysis, HOMO–LUMO and thermodynamic functions of 2-tert-butyl-5-methyl anisole using DFT (B3LYP) calculations. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 136. 451-463 doi:10.1016/j.saa.2014.09.057
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.

Balachandran, V., Karpagam, V., Revathi, B., Kavimani, M., Ilango, G. (2015) Conformational stability, spectroscopic and computational studies, HOMO–LUMO, NBO, ESP analysis, thermodynamic parameters of natural bioactive compound with anticancer potential of 2-(hydroxymethyl)anthraquinone. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 150. 631-640 doi:10.1016/j.saa.2015.06.007
Balachandran, V., Karpagam, V., Revathi, B., Kavimani, M., Santhi, G. (2015) Conformational stability, vibrational and NMR analysis, chemical potential and thermodynamical parameter of 3-tert-butyl-4-hydroxyanisole. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 135. 1039-1051 doi:10.1016/j.saa.2014.07.093
Balachandran, V., Santhi, G., Karpagam, V. (2013) Spectroscopic (FT-IR and FT-Raman) studies, NBO, HOMO–LUMO, NMR analyses and thermodynamics functions of 5-bromo-2-methoxybenzaldehyde. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 106. 262-274 doi:10.1016/j.saa.2013.01.011
Balachandran, V., Santhi, G., Karpagam, V., Lakshmi, A. (2013) Molecular structure, spectroscopic (FT-IR, FT-Raman), NBO and HOMO–LUMO analyses, computation of thermodynamic functions for various temperatures of 2, 6-dichloro-3-nitrobenzoic acid. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 110. 130-140 doi:10.1016/j.saa.2013.03.021
Balachandran, V., Murugan, M., Nataraj, A., Karnan, M., Ilango, G. (2014) Comparative vibrational spectroscopic studies, HOMO–LUMO, NBO analyses and thermodynamic functions of p-cresol and 2-methyl-p-cresol based on DFT calculations. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 132. 538-549 doi:10.1016/j.saa.2014.04.194
Balachandran, V., Santhi, G., Karpagam, V., Rastogi, V.K. (2014) Structural features of the 2-amino-5-nitrobenzophenone by means of vibrational spectroscopy HF and DFT, first order hyperpolarizability, NBO, HOMO–LUMO and theromodynamic properties. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 118. 835-846 doi:10.1016/j.saa.2013.09.071
Balachandran, V., Karpagam, V., Santhi, G., Revathi, B., Ilango, G., Kavimani, M. (2015) Conformational stability, vibrational (FT-IR and FT-Raman) spectra and computational analysis of m-trifluoromethyl benzoic acid. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 137. 165-175 doi:10.1016/j.saa.2014.08.086
Balachandran, V., Murugan, M., Karpagam, V., Karnan, M., Ilango, G. (2014) Conformational stability, spectroscopic (FT-IR & FT-Raman), HOMO–LUMO, NBO and thermodynamic function of 4-(trifloromethoxy) phenol. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 130. 367-375 doi:10.1016/j.saa.2014.04.043
Karabacak, Mehmet, Bilgili, Sibel, Atac, Ahmet (2015) Molecular structure, spectroscopic characterization, HOMO and LUMO analysis of 3,3′-diaminobenzidine with DFT quantum chemical calculations. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 150. 83-93 doi:10.1016/j.saa.2015.05.013
Balachandran, V., Karunakaran, V. (2014) Molecular structure, vibrational spectroscopic, hyperpolarizability, natural bond orbital analysis, frontier molecular orbital analysis and thermodynamic properties of 2,3,4,5,6-pentafluorophenylacetic acid. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 127. 473-483 doi:10.1016/j.saa.2014.02.129
Karunakaran, V., Balachandran, V. (2012) FT-IR, FT-Raman spectra, NBO, HOMO–LUMO and thermodynamic functions of 4-chloro-3-nitrobenzaldehyde based on ab initio HF and DFT calculations. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 98. 229-239 doi:10.1016/j.saa.2012.08.003
 
and/or  
Mindat.org is an outreach project of the Hudson Institute of Mineralogy, a 501(c)(3) not-for-profit organization.
Copyright © mindat.org and the Hudson Institute of Mineralogy 1993-2025, 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.
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: September 2, 2025 05:27:54
Go to top of page