Vote for your favorite mineral in #MinCup25! - Stibnite vs. Okenite
It's a battle of dark and light as soft, dramatic stibnite goes up against adorable cottonballs of Okenite.
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

Alzoman, Nourah Z., Mary, Y. Sheena, Panicker, C. Yohannan, Al-Swaidan, Ibrahim A., El-Emam, Ali A., Al-Deeb, Omar A., Al-Saadi, Abdulaziz A., Van Alsenoy, Christian, War, Javeed Ahmad (2015) Spectroscopic investigation (FT-IR and FT-Raman), vibrational assignments, HOMO–LUMO, NBO, MEP analysis and molecular docking study of 2-[(4-chlorobenzyl)sulfanyl]-4-(2-methylpropyl)-6-(phenylsulfanyl)-pyrimidine-5-carbonitrile, a potential chemotherapeutic agent. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 139. 413-424 doi:10.1016/j.saa.2014.12.043

Advanced
   -   Only viewable:
Reference TypeJournal (article/letter/editorial)
TitleSpectroscopic investigation (FT-IR and FT-Raman), vibrational assignments, HOMO–LUMO, NBO, MEP analysis and molecular docking study of 2-[(4-chlorobenzyl)sulfanyl]-4-(2-methylpropyl)-6-(phenylsulfanyl)-pyrimidine-5-carbonitrile, a potential chemotherapeutic agent
JournalSpectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy
AuthorsAlzoman, Nourah Z.Author
Mary, Y. SheenaAuthor
Panicker, C. YohannanAuthor
Al-Swaidan, Ibrahim A.Author
El-Emam, Ali A.Author
Al-Deeb, Omar A.Author
Al-Saadi, Abdulaziz A.Author
Van Alsenoy, ChristianAuthor
War, Javeed AhmadAuthor
Year2015 (March)Volume139
PublisherElsevier BV
DOIdoi:10.1016/j.saa.2014.12.043Search in ResearchGate
Generate Citation Formats
Mindat Ref. ID16396714Long-form Identifiermindat:1:5:16396714:5
GUID0
Full ReferenceAlzoman, Nourah Z., Mary, Y. Sheena, Panicker, C. Yohannan, Al-Swaidan, Ibrahim A., El-Emam, Ali A., Al-Deeb, Omar A., Al-Saadi, Abdulaziz A., Van Alsenoy, Christian, War, Javeed Ahmad (2015) Spectroscopic investigation (FT-IR and FT-Raman), vibrational assignments, HOMO–LUMO, NBO, MEP analysis and molecular docking study of 2-[(4-chlorobenzyl)sulfanyl]-4-(2-methylpropyl)-6-(phenylsulfanyl)-pyrimidine-5-carbonitrile, a potential chemotherapeutic agent. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 139. 413-424 doi:10.1016/j.saa.2014.12.043
Plain TextAlzoman, Nourah Z., Mary, Y. Sheena, Panicker, C. Yohannan, Al-Swaidan, Ibrahim A., El-Emam, Ali A., Al-Deeb, Omar A., Al-Saadi, Abdulaziz A., Van Alsenoy, Christian, War, Javeed Ahmad (2015) Spectroscopic investigation (FT-IR and FT-Raman), vibrational assignments, HOMO–LUMO, NBO, MEP analysis and molecular docking study of 2-[(4-chlorobenzyl)sulfanyl]-4-(2-methylpropyl)-6-(phenylsulfanyl)-pyrimidine-5-carbonitrile, a potential chemotherapeutic agent. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 139. 413-424 doi:10.1016/j.saa.2014.12.043
In(2015) Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy Vol. 139. Elsevier BV

See Also

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

Al-Omary, Fatmah A.M., Raj, Asha, Raju, K., Panicker, C. Yohannan, Haress, Nadia G., El-Emam, Ali A., El-Ashmawy, Mahmoud B., Al-Saadi, Abdulaziz A., Van Alsenoy, Christian, War, Javeed Ahmad (2015) Spectroscopic investigation (FT-IR, FT-Raman), HOMO–LUMO, NBO analysis and molecular docking study of 2-[(4-chlorobenzyl)sulfanyl]-4-(2-methylpropyl)-6-[3-trifluoromethyl)-anilino]pyrimidine-5-carbonitrile, a potential chemotherapeutic agent. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 136. 520-533 doi:10.1016/j.saa.2014.09.066
Haress, Nadia G., Al-Omary, Fatmah, El-Emam, Ali A., Mary, Y. Sheena, Panicker, C. Yohannan, Al-Saadi, Abdulaziz A., War, Javeed Ahmad, Van Alsenoy, Christian (2015) Spectroscopic investigation (FT-IR and FT-Raman), vibrational assignments, HOMO–LUMO analysis and molecular docking study of 2-(Adamantan-1-yl)-5-(4-nitrophenyl)-1,3,4-oxadiazole. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 135. 973-983 doi:10.1016/j.saa.2014.07.077
Haress, Nadia G., El-Emam, Ali A., Al-Deeb, Omar A., Panicker, C. Yohannan, Al-Saadi, Abdulaziz A., Van Alsenoy, Christian, War, Javeed Ahmad, Srivastava, S.K. (2015) Vibrational spectroscopic and molecular docking study of 2-Benzylsulfanyl-4-[(4-methylphenyl)-sulfanyl]-6-pentylpyrimidine-5-carbonitrile, a potential chemotherapeutic agent. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 137. 569-580 doi:10.1016/j.saa.2014.08.112
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
Mary, Y. Sheena, Panicker, C. Yohannan, Kavitha, C.N., Yathirajan, H.S., Siddegowda, M.S., Cruz, Sandra M.A., Nogueira, Helena I.S., Al-Saadi, Abdulaziz A., Van Alsenoy, Christian, War, Javeed Ahmad (2015) Spectroscopic investigation (FT-IR, FT-Raman and SERS), vibrational assignments, HOMO–LUMO analysis and molecular docking study of Opipramol. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 137. 547-559 doi:10.1016/j.saa.2014.08.106
Mary, Y. Sheena, Panicker, C. Yohannan, Sapnakumari, M., Narayana, B., Sarojini, B.K., Al-Saadi, Abdulaziz A., Van Alsenoy, Christian, War, Javeed Ahmad (2015) FT-IR, NBO, HOMO–LUMO, MEP analysis and molecular docking study of 1-[3-(4-Fluorophenyl)-5-phenyl-4,5-dihydro-1H-pyrazol-1-yl]ethanone. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 136. 483-493 doi:10.1016/j.saa.2014.09.061
Mary, Y. Sheena, Panicker, C. Yohannan, Sapnakumari, M., Narayana, B., Sarojini, B.K., Al-Saadi, Abdulaziz A., Van Alsenoy, Christian, War, Javeed Ahmad, Fun, H.K. (2015) Molecular structure, FT-IR, vibrational assignments, HOMO–LUMO analysis and molecular docking study of 1-[5-(4-Bromophenyl)-3-(4-fluorophenyl)-4,5-dihydro-1H-pyrazol-1-yl]ethanone. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 136. 473-482 doi:10.1016/j.saa.2014.09.060
Al-Omary, Fatmah A.M., Mary, Y. Sheena, Panicker, C. Yohannan, El-Emam, Ali A., Al-Swaidan, Ibrahim A., Al-Saadi, Abdulaziz A., Van Alsenoy, C. (2015) Spectroscopic investigations, NBO, HOMO–LUMO, NLO analysis and molecular docking of 5-(adamantan-1-yl)-3-anilinomethyl-2,3-dihydro-1,3,4-oxadiazole-2-thione, a potential bioactive agent. Journal of Molecular Structure, 1096. 1-14 doi:10.1016/j.molstruc.2015.03.049
Sheena Mary, Y., Yamuna, T.S., Yohannan Panicker, C., Yathirajan, H.S., Siddegowda, M.S., Al-Saadi, Abdulaziz A., Van Alsenoy, Christian, War, Javeed Ahmad (2015) Vibrational spectroscopic studies and molecular docking of 10,10-Dimethylanthrone. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 135. 652-661 doi:10.1016/j.saa.2014.07.079
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
Panicker, C. Yohannan, Varghese, Hema Tresa, Manjula, P.S., Sarojini, B.K., Narayana, B., War, Javeed Ahamad, Srivastava, S.K., Van Alsenoy, C., Al-Saadi, Abdulaziz A. (2015) FT-IR, HOMO–LUMO, NBO, MEP analysis and molecular docking study of 3-Methyl-4-{(E)-[4-(methylsulfanyl)-benzylidene]amino}1H-1,2,4-triazole-5(4H)-thione. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 151. 198-207 doi:10.1016/j.saa.2015.06.076
 
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 2, 2025 20:33:32
Go to top of page