Vote for your favorite mineral in #MinCup25! - Pollucite vs. Tugtupite
It's the cesium #pollucite against the optical changeling #tugtupite for this match.
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

Wang, Jidong, Ren, Mingmin, Wang, Shui, Qu, Yixin (2011) Molecular structure and vibrational spectra of o-chlorotoluene, m-chlorotoluene, and p-chlorotoluene by ab initio HF and DFT calculations. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 78 (3) 1126-1132 doi:10.1016/j.saa.2010.12.064

Advanced
   -   Only viewable:
Reference TypeJournal (article/letter/editorial)
TitleMolecular structure and vibrational spectra of o-chlorotoluene, m-chlorotoluene, and p-chlorotoluene by ab initio HF and DFT calculations
JournalSpectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy
AuthorsWang, JidongAuthor
Ren, MingminAuthor
Wang, ShuiAuthor
Qu, YixinAuthor
Year2011 (March)Volume78
Issue3
PublisherElsevier BV
DOIdoi:10.1016/j.saa.2010.12.064Search in ResearchGate
Generate Citation Formats
Mindat Ref. ID16391539Long-form Identifiermindat:1:5:16391539:9
GUID0
Full ReferenceWang, Jidong, Ren, Mingmin, Wang, Shui, Qu, Yixin (2011) Molecular structure and vibrational spectra of o-chlorotoluene, m-chlorotoluene, and p-chlorotoluene by ab initio HF and DFT calculations. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 78 (3) 1126-1132 doi:10.1016/j.saa.2010.12.064
Plain TextWang, Jidong, Ren, Mingmin, Wang, Shui, Qu, Yixin (2011) Molecular structure and vibrational spectra of o-chlorotoluene, m-chlorotoluene, and p-chlorotoluene by ab initio HF and DFT calculations. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 78 (3) 1126-1132 doi:10.1016/j.saa.2010.12.064
In(2011, March) Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy Vol. 78 (3) Elsevier BV

See Also

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

Nagabalasubramanian, P.B., Periandy, S., Mohan, S. (2010) Ab initio HF and DFT simulations, FT-IR and FT-Raman vibrational analysis of α-chlorotoluene. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 77 (1) 150-159 doi:10.1016/j.saa.2010.04.043
Wang, Shui, He, Qiaoli, Wang, Jidong, Qu, Yixin (2012) Molecular structural, IR and NMR spectroscopic studies on the four isomers of thiotriazinone by DFT and HF calculations. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 87. 179-189 doi:10.1016/j.saa.2011.11.034
Mahadevan, D., Periandy, S., Ramalingam, S. (2011) Vibrational spectroscopy (FTIR and FTRaman) investigation using ab initio (HF) and DFT (B3LYP) calculations on the structure of 3-Bromo phenol. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 78 (2) 575-581 doi:10.1016/j.saa.2010.11.025
Shakila, G., Periandy, S., Ramalingam, S. (2011) Molecular structure and vibrational analysis of 3-Ethylpyridine using ab initio HF and density functional theory (B3LYP) calculations. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 78 (2) 732-739 doi:10.1016/j.saa.2010.12.005
Zhou, Zhengyu, Gao, Hongwei, Guo, Li, Qu, Yuhui, Cheng, Xueli (2002) Analysis of vibrational spectra of chlorotoluene based on density function theory calculations. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 58 (8) 1553-1558 doi:10.1016/s1386-1425(01)00609-6
Arunagiri, C., Arivazhagan, M., Subashini, A. (2011) Vibrational spectroscopic (FT-IR and FT-Raman), first-order hyperpolarizablity, HOMO, LUMO, NBO, Mulliken charges and structure determination of 2-bromo-4-chlorotoluene. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 79 (5) 1747-1756 doi:10.1016/j.saa.2011.05.050
Prabhu, T., Periandy, S., Mohan, S. (2011) Spectroscopic (FTIR and FT Raman) analysis and vibrational study on 2,3-dimethyl naphthalene using ab-initio HF and DFT calculations. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 78 (2) 566-574 doi:10.1016/j.saa.2010.11.024
Jeyavijayan, S., Arivazhagan, M. (2011) FTIR and FT-Raman spectra, molecular geometry, vibrational assignments, first-order hyperpolarizability, ab initio and DFT calculations for 3,4-dimethoxybenzonitrile. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 81 (1) 466-474 doi:10.1016/j.saa.2011.06.039
Ramalingam, S., Periandy, S., Elanchezhian, B., Mohan, S. (2011) FT-IR and FT-Raman spectra and vibrational investigation of 4-chloro-2-fluoro toluene using ab initio HF and DFT (B3LYP/B3PW91) calculations. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 78 (1) 429-436 doi:10.1016/j.saa.2010.11.005
Sundaraganesan, N., Ilakiamani, S., Subramani, P., Joshua, B. Dominic (2007) Comparison of experimental and ab initio HF and DFT vibrational spectra of benzimidazole. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 67 (3) 628-635 doi:10.1016/j.saa.2006.08.020
Govindarajan, M., Ganasan, K., Periandy, S., Karabacak, M., Mohan, S. (2010) Vibrational spectroscopic analysis of 2-chlorotoluene and 2-bromotoluene: A combined experimental and theoretical study. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 77 (5) 1005-1013 doi:10.1016/j.saa.2010.08.038
 
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 8, 2025 01:34:04
Go to top of page