Vote for your favorite mineral in #MinCup25! - Jeremejevite vs. Haüyne
Are you ready for a battle of the blues? In a match of newcomers, volcanic gem hauyne is taking on rare jeremejevite.
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

Rajamani, T., Muthu, S., Karabacak, M. (2013) Electronic absorption, vibrational spectra, nonlinear optical properties, NBO analysis and thermodynamic properties of N-(4-nitro-2-phenoxyphenyl) methanesulfonamide molecule by ab initio HF and density functional methods. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 108. 186-196 doi:10.1016/j.saa.2013.01.090

Advanced
   -   Only viewable:
Reference TypeJournal (article/letter/editorial)
TitleElectronic absorption, vibrational spectra, nonlinear optical properties, NBO analysis and thermodynamic properties of N-(4-nitro-2-phenoxyphenyl) methanesulfonamide molecule by ab initio HF and density functional methods
JournalSpectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy
AuthorsRajamani, T.Author
Muthu, S.Author
Karabacak, M.Author
Year2013 (May)Volume108
PublisherElsevier BV
DOIdoi:10.1016/j.saa.2013.01.090Search in ResearchGate
Generate Citation Formats
Mindat Ref. ID16393807Long-form Identifiermindat:1:5:16393807:7
GUID0
Full ReferenceRajamani, T., Muthu, S., Karabacak, M. (2013) Electronic absorption, vibrational spectra, nonlinear optical properties, NBO analysis and thermodynamic properties of N-(4-nitro-2-phenoxyphenyl) methanesulfonamide molecule by ab initio HF and density functional methods. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 108. 186-196 doi:10.1016/j.saa.2013.01.090
Plain TextRajamani, T., Muthu, S., Karabacak, M. (2013) Electronic absorption, vibrational spectra, nonlinear optical properties, NBO analysis and thermodynamic properties of N-(4-nitro-2-phenoxyphenyl) methanesulfonamide molecule by ab initio HF and density functional methods. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 108. 186-196 doi:10.1016/j.saa.2013.01.090
In(2013) Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy Vol. 108. Elsevier BV

See Also

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

Singh, R.N., Rawat, Poonam, Sahu, Sangeeta (2015) Vibrational spectra, electronic absorption, nonlinear optical properties, evaluation of bonding, chemical reactivity and thermodynamic properties of ethyl 4-(1-(2-(hydrazinecarbonothioyl)hydrazono)ethyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate molecule by ab initio HF and density functional methods. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 135. 1162-1168 doi:10.1016/j.saa.2014.07.073
Rajamani, T., Muthu, S. (2013) Electronic absorption, vibrational spectra, non-linear optical properties, NBO analysis and thermodynamic properties of 9-[(2-hydroxyethoxy) methyl] guanine molecule by density functional method. Solid State Sciences, 16. 90-101 doi:10.1016/j.solidstatesciences.2012.10.023
Muthu, S., Rajamani, T., Karabacak, M., Asiri, A.M. (2014) Vibrational and UV spectra, first order hyperpolarizability, NBO and HOMO–LUMO analysis of 4-chloro-N-(2-methyl-2,3-dihydroindol-1-yl)-3-sulfamoyl-benzamide. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 122. 1-14 doi:10.1016/j.saa.2013.10.115
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
Balachandran, V., Rajeswari, S., Lalitha, S. (2013) Vibrational spectra, NBO analysis, first order hyperpolarizabilities, thermodynamic functions and NMR chemical shielding anisotropy (CSA) parameters of 5-nitro-2-furoic acid by ab initio HF and DFT calculations. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 113. 268-280 doi:10.1016/j.saa.2013.04.053
Renuga, S., Muthu, S. (2014) Molecular structure, normal coordinate analysis, harmonic vibrational frequencies, NBO, HOMO–LUMO analysis and detonation properties of (S)-2-(2-oxopyrrolidin-1-yl) butanamide by density functional methods. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 118. 702-715 doi:10.1016/j.saa.2013.09.055
Rajamani, T., Muthu, S. (2013) Vibrational spectra, first order hyperpolarizability, NBO, Fukui function and HOMO–LUMO analysis of 2-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl] pyrimidine. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 115. 654-666 doi:10.1016/j.saa.2013.06.040
Gunasekaran, Sethu, Rajalakshmi, K., Kumaresan, Subramanian (2013) Vibrational analysis, electronic structure and nonlinear optical properties of Levofloxacin by density functional theory. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 112. 351-363 doi:10.1016/j.saa.2013.04.074
Muthu, S., Ramachandran, G. (2014) Spectroscopic studies (FTIR, FT-Raman and UV–Visible), normal coordinate analysis, NBO analysis, first order hyper polarizability, HOMO and LUMO analysis of (1R)-N-(Prop-2-yn-1-yl)-2,3-dihydro-1H-inden-1-amine molecule by ab initio HF and density functional methods. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 121. 394-403 doi:10.1016/j.saa.2013.10.093
Arjunan, V., Balamourougane, P.S., Saravanan, I., Mohan, S. (2009) Investigation of the structural and harmonic vibrational properties of 2-nitro-, 4-nitro- and 5-nitro-m-xylene by ab initio and density functional theory. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 74 (3) 798-807 doi:10.1016/j.saa.2009.08.020
Govindarasu, K., Kavitha, E. (2014) Vibrational spectra, molecular structure, NBO, NMR, UV, first order hyperpolarizability, analysis of (S)-(−)-N-(5-Nitro-2-pyridyl) alaninol by Density functional theory. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 127. 498-510 doi:10.1016/j.saa.2014.02.107
 
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 3, 2025 04:30:00
Go to top of page