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

Krishnakumar, V., Sangeetha, R., Mathammal, R., Barathi, D. (2013) Density functional theory, comparative vibrational spectroscopic studies, HOMO–LUMO, first hyperpolarizability analyses of 2-fluoro 5-nitrotoluene and 2-bromo 5-nitrotoluene. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 104. 77-86 doi:10.1016/j.saa.2012.10.002

Advanced
   -   Only viewable:
Reference TypeJournal (article/letter/editorial)
TitleDensity functional theory, comparative vibrational spectroscopic studies, HOMO–LUMO, first hyperpolarizability analyses of 2-fluoro 5-nitrotoluene and 2-bromo 5-nitrotoluene
JournalSpectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy
AuthorsKrishnakumar, V.Author
Sangeetha, R.Author
Mathammal, R.Author
Barathi, D.Author
Year2013 (March)Volume104
PublisherElsevier BV
DOIdoi:10.1016/j.saa.2012.10.002Search in ResearchGate
Generate Citation Formats
Mindat Ref. ID16393607Long-form Identifiermindat:1:5:16393607:3
GUID0
Full ReferenceKrishnakumar, V., Sangeetha, R., Mathammal, R., Barathi, D. (2013) Density functional theory, comparative vibrational spectroscopic studies, HOMO–LUMO, first hyperpolarizability analyses of 2-fluoro 5-nitrotoluene and 2-bromo 5-nitrotoluene. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 104. 77-86 doi:10.1016/j.saa.2012.10.002
Plain TextKrishnakumar, V., Sangeetha, R., Mathammal, R., Barathi, D. (2013) Density functional theory, comparative vibrational spectroscopic studies, HOMO–LUMO, first hyperpolarizability analyses of 2-fluoro 5-nitrotoluene and 2-bromo 5-nitrotoluene. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 104. 77-86 doi:10.1016/j.saa.2012.10.002
In(2013) Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy Vol. 104. Elsevier BV

See Also

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

Krishnakumar, V., Murugeswari, K., Prabavathi, N., Mathammal, R. (2012) Molecular structure, vibrational spectra, HOMO, LUMO and NMR studies of 2-chloro-4-nitrotoluene and 4-chloro-2-nitrotoluene. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 91. 1-10 doi:10.1016/j.saa.2012.01.038
Krishnakumar, V., Barathi, D., Mathammal, R. (2012) Molecular structure, vibrational spectra, HOMO, LUMO and NMR studies of 1,2-dichloro-4-nitrobenzene and 2,3,5,6-tetrachloro-1-nitrobenzene based on density functional calculations. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 86. 196-204 doi:10.1016/j.saa.2011.10.024
Krishna Kumar, V., Sangeetha, R., Barathi, D., Mathammal, R., Jayamani, N. (2014) Vibrational assignment of the spectral data, molecular dipole moment, polarizability, first hyperpolarizability, HOMO–LUMO and thermodynamic properties of 5-nitoindan using DFT quantum chemical calculations. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 118. 663-671 doi:10.1016/j.saa.2013.08.089
KrishnaKumar, V., Barathi, D., Mathammal, R., Balamani, J., Jayamani, N. (2014) Spectroscopic properties, NLO, HOMO–LUMO and NBO of maltol. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 121. 245-253 doi:10.1016/j.saa.2013.10.068
Krishna Kumar, V., Suganya, S., Mathammal, R. (2014) Molecular structure, vibrational spectra, HOMO, LUMO and NMR studies of 2,3,4,5,6-Penta Bromo Toluene and Bromo Durene based on density functional calculations. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 125. 201-210 doi:10.1016/j.saa.2013.12.070
Gobinath, E., Xavier, R. John (2013) Quantum chemical calculations, vibrational studies, HOMO–LUMO and NBO/NLMO analysis of 2-bromo-5-nitrothiazole. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 104. 394-402 doi:10.1016/j.saa.2012.11.066
Krishnakumar, V., Mathammal, R., Muthunatesan, S. (2008) Structures and vibrational frequencies of 2-naphthoic acid and 6-bromo-2-naphthoic acid based on density functional theory calculations. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 70 (1) 201-209 doi:10.1016/j.saa.2007.06.039
Shahidha, R., Al-Saadi, Abdulaziz A., Muthu, S. (2015) Vibrational spectroscopic studies, normal co-ordinate analysis, first order hyperpolarizability, HOMO–LUMO of midodrine by using density functional methods. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 134. 127-142 doi:10.1016/j.saa.2014.06.033
Krishnakumar, V., Balachandran, V. (2005) Analysis of vibrational spectra of 5-fluoro, 5-chloro and 5-bromo-cytosines based on density functional theory calculations. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 61 (5) 1001-1006 doi:10.1016/j.saa.2004.05.044
Balachandran, V., Lalitha, S., Rajeswari, S. (2012) Density functional theory, comparative vibrational spectroscopic studies, NBO, HOMO–LUMO analyses and thermodynamic functions of N-(bromomethyl)phthalimide and N-(chloromethyl)phthalimide. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 91. 146-157 doi:10.1016/j.saa.2012.01.034
Krishnakumar, V., Jayamani, N., Mathammal, R. (2011) Molecular structure, vibrational spectral studies of pyrazole and 3,5-dimethyl pyrazole based on density functional calculations. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 79 (5) 1959-1968 doi:10.1016/j.saa.2011.05.100
 
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: August 28, 2025 22:07:40
Go to top of page