Watch the Dallas Symposium LIVE, and fundraiser auction
Ticket proceeds support mindat.org! - click here...
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., 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

Advanced
   -   Only viewable:
Reference TypeJournal (article/letter/editorial)
TitleMolecular 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
JournalSpectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy
AuthorsKrishnakumar, V.Author
Barathi, D.Author
Mathammal, R.Author
Year2012 (February)Volume86
PublisherElsevier BV
DOIdoi:10.1016/j.saa.2011.10.024Search in ResearchGate
Generate Citation Formats
Mindat Ref. ID16392389Long-form Identifiermindat:1:5:16392389:9
GUID0
Full ReferenceKrishnakumar, 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
Plain TextKrishnakumar, 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
In(2012) Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy Vol. 86. 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
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
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
Arivazhagan, M., Jeyavijayan, S. (2011) Vibrational spectroscopic, first-order hyperpolarizability and HOMO, LUMO studies of 1,2-dichloro-4-nitrobenzene based on Hartree–Fock and DFT calculations. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 79 (2) 376-383 doi:10.1016/j.saa.2011.03.036
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
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
Krishnakumar, V., Kumar, M., Prabavathi, N., Mathammal, R. (2012) Molecular structure, spectroscopic studies (FTIR, FT-Raman and NMR) and HOMO–LUMO analysis of 6-chloro-o-cresol and 4-chloro-3-methyl phenol by density functional theoretical study. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 97. 144-154 doi:10.1016/j.saa.2012.05.070
Mathammal, R., Monisha, N.R., Yasaswini, S., Krishnakumar, V. (2015) Molecular structure, vibrational analysis (FT-IR, FT-Raman), NMR, UV, NBO and HOMO–LUMO analysis of N,N-Diphenyl Formamide based on DFT calculations. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 139. 521-532 doi:10.1016/j.saa.2014.11.057
Krishnakumar, V., Mathammal, R., Muthunatesan, S. (2008) FT-IR and Raman spectra vibrational assignments and density functional calculations of 1-naphthyl acetic acid. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 70 (1) 210-216 doi:10.1016/j.saa.2007.06.040
Prabavathi, N., Nilufer, A., Krishnakumar, V. (2012) Molecular structure, vibrational, UV, NMR, hyperpolarizability, NBO and HOMO–LUMO analysis of Pteridine2,4-dione. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 99. 292-302 doi:10.1016/j.saa.2012.09.003
Krishnakumar, V., Muthunatesan, S. (2005) Density functional study and the vibrational spectra of 4-chloro-5-fluoro-1,2-phenylenediamine. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 61 (1) 199-204 doi:10.1016/j.saa.2004.03.028
 
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 18, 2025 06:37:41
Go to top of page