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

Mary, Y. Sheena, Raju, K., Panicker, C. Yohannan, Al-Saadi, Abdulaziz A., Thiemann, Thies (2014) Molecular conformational analysis, vibrational spectra, NBO analysis and first hyperpolarizability of (2E)-3-(3-chlorophenyl)prop-2-enoic anhydride based on density functional theory calculations. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 131. 471-483 doi:10.1016/j.saa.2014.04.111

Advanced
   -   Only viewable:
Reference TypeJournal (article/letter/editorial)
TitleMolecular conformational analysis, vibrational spectra, NBO analysis and first hyperpolarizability of (2E)-3-(3-chlorophenyl)prop-2-enoic anhydride based on density functional theory calculations
JournalSpectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy
AuthorsMary, Y. SheenaAuthor
Raju, K.Author
Panicker, C. YohannanAuthor
Al-Saadi, Abdulaziz A.Author
Thiemann, ThiesAuthor
Year2014 (October)Volume131
PublisherElsevier BV
DOIdoi:10.1016/j.saa.2014.04.111Search in ResearchGate
Generate Citation Formats
Mindat Ref. ID16395619Long-form Identifiermindat:1:5:16395619:4
GUID0
Full ReferenceMary, Y. Sheena, Raju, K., Panicker, C. Yohannan, Al-Saadi, Abdulaziz A., Thiemann, Thies (2014) Molecular conformational analysis, vibrational spectra, NBO analysis and first hyperpolarizability of (2E)-3-(3-chlorophenyl)prop-2-enoic anhydride based on density functional theory calculations. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 131. 471-483 doi:10.1016/j.saa.2014.04.111
Plain TextMary, Y. Sheena, Raju, K., Panicker, C. Yohannan, Al-Saadi, Abdulaziz A., Thiemann, Thies (2014) Molecular conformational analysis, vibrational spectra, NBO analysis and first hyperpolarizability of (2E)-3-(3-chlorophenyl)prop-2-enoic anhydride based on density functional theory calculations. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 131. 471-483 doi:10.1016/j.saa.2014.04.111
In(2014) Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy Vol. 131. Elsevier BV

See Also

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

Sheena Mary, Y., Raju, K., Panicker, C. Yohannan, Al-Saadi, Abdulaziz A., Thiemann, Thies, Van Alsenoy, Christian (2014) Molecular conformational analysis, vibrational spectra, NBO analysis and first hyperpolarizability of (2E)-3-phenylprop-2-enoic anhydride based on density functional theory calculations. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 128. 638-646 doi:10.1016/j.saa.2014.02.194
Mary, Y. Sheena, Panicker, C. Yohannan, Thiemann, Thies, Al-Azani, Mariam, Al-Saadi, Abdulaziz A., Van Alsenoy, C., Raju, K., War, Javeed Ahmad, Srivastava, S.K. (2015) Molecular conformational analysis, vibrational spectra, NBO, NLO analysis and molecular docking study of bis[(E)-anthranyl-9-acrylic]anhydride based on density functional theory calculations. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 151. 350-359 doi:10.1016/j.saa.2015.06.075
Mary, Y. Sheena, Varghese, Hema Tresa, Panicker, C. Yohannan, Thiemann, Thies, Al-Saadi, Abdulaziz A., Popoola, Saheed A., Van Alsenoy, C., Al Jasem, Yosef (2015) Molecular conformational analysis, vibrational spectra, NBO, NLO, HOMO–LUMO and molecular docking studies of ethyl 3-(E)-(anthracen-9-yl)prop-2-enoate based on density functional theory calculations. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 150. 533-542 doi:10.1016/j.saa.2015.05.092
Renjith, R., Mary, Y. Sheena, Varghese, Hema Tresa, Panicker, C. Yohannan, Thiemann, Thies, Van Alsenoy, Christian (2014) Vibrational spectra, molecular structure, NBO, HOMO–LUMO and first order hyperpoalarizability analysis of 1,4-bis(4-formylphenyl)anthraquinone by density functional theory. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 131. 225-234 doi:10.1016/j.saa.2014.04.085
Sheena Mary, Y., Yohannan Panicker, C., Anto, P.L., Sapnakumari, M., Narayana, B., Sarojini, B.K. (2015) Molecular structure, FT-IR, NBO, HOMO and LUMO, MEP and first order hyperpolarizability of (2E)-1-(2,4-Dichlorophenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one by HF and density functional methods. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 135. 81-92 doi:10.1016/j.saa.2014.06.140
Chidan Kumar, C.S., Yohannan Panicker, C., Fun, Hoong-Kun, Sheena Mary, Y., Harikumar, B., Chandraju, S., Quah, Ching Kheng, Ooi, Chin Wei (2014) Molecular structure, FT-IR, first order hyperpolarizability, NBO analysis, HOMO and LUMO analysis of 2-(4-chlorophenyl)-2-oxoethyl 3-methylbenzoate by HF and density functional methods. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 128. 327-336 doi:10.1016/j.saa.2014.02.185
Mary, Y. Sheena, Panicker, C. Yohannan, Yamuna, T.S., Siddegowda, M.S., Yathirajan, H.S., Al-Saadi, Abdulaziz A., Van Alsenoy, Christian (2014) Theoretical investigations on the molecular structure, vibrational spectral, HOMO–LUMO and NBO analysis of 9-[3-(Dimethylamino)propyl]-2-trifluoro-methyl-9H-thioxanthen-9-ol. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 132. 491-501 doi:10.1016/j.saa.2014.05.016
Sheena Mary, Y., Yohannan Panicker, C., Sapnakumari, M., Narayana, B., Sarojini, B.K., Al-Saadi, Abdulaziz A., Van Alsenoy, Christian, War, Javeed Ahmad (2015) Molecular structure, FT-IR, vibrational assignments, HOMO–LUMO, MEP, NBO analysis and molecular docking study of ethyl-6-(4-chlorophenyl)-4-(4-fluorophenyl)-2-oxocyclohex-3-ene-1-carboxylate. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 138. 73-84 doi:10.1016/j.saa.2014.11.012
Najiya, A., Panicker, C. Yohannan, Sapnakumari, M., Narayana, B., Sarojini, B.K., Van Alsenoy, C. (2014) Molecular structure, FT-IR, first order hyperpolarizability, NBO analysis, HOMO and LUMO, MEP analysis of (E)-3-(4-chlorophenyl)-1-(4-fluorophenyl)prop-2-en-1-one by HF and density functional methods. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 133. 526-533 doi:10.1016/j.saa.2014.06.049
Mary, Y. Sheena, Varghese, Hema Tresa, Panicker, C. Yohannan, Girisha, M., Sagar, B.K., Yathirajan, H.S., Al-Saadi, Abdulaziz A., Van Alsenoy, Christian (2015) Vibrational spectra, HOMO, LUMO, NBO, MEP analysis and molecular docking study of 2,2-diphenyl-4-(piperidin-1-yl)butanamide. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 150. 543-556 doi:10.1016/j.saa.2015.05.090
Chidan Kumar, C.S., Panicker, C. Yohannan, Fun, Hoong-Kun, Mary, Y. Sheena, Harikumar, B., Chandraju, S., Quah, Ching Kheng, Ooi, Chin Wei (2014) FT-IR, molecular structure, first order hyperpolarizability, HOMO and LUMO analysis, MEP and NBO analysis of 2-(4-chlorophenyl)-2-oxoethyl 3-nitrobenzoate. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 126. 208-219 doi:10.1016/j.saa.2014.01.145
 
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 22, 2025 01:43:03
Go to top of page