Vote for your favorite mineral in #MinCup25! - Topaz vs. Kyanite
It's a battle of high-pressure colourful beauties of #topaz vs #kyanite. Which can stand the heat of round 1?
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

Zhang, Daisy Y., Hrovat, David A., Abe, Manabu, Borden, Weston Thatcher (2003) DFT Calculations on the Effects ofParaSubstituents on the Energy Differences between Singlet and Triplet States of 2,2-Difluoro-1,3-diphenylcyclopentane-1,3-diyls. Journal Of The American Chemical Society, 125 (42) 12823-12828 doi:10.1021/ja0355067

Advanced
   -   Only viewable:
Reference TypeJournal (article/letter/editorial)
TitleDFT Calculations on the Effects ofParaSubstituents on the Energy Differences between Singlet and Triplet States of 2,2-Difluoro-1,3-diphenylcyclopentane-1,3-diyls
JournalJournal Of The American Chemical Society
AuthorsZhang, Daisy Y.Author
Hrovat, David A.Author
Abe, ManabuAuthor
Borden, Weston ThatcherAuthor
Year2003 (October)Volume125
Issue42
PublisherAmerican Chemical Society (ACS)
DOIdoi:10.1021/ja0355067Search in ResearchGate
Generate Citation Formats
Mindat Ref. ID1617111Long-form Identifiermindat:1:5:1617111:8
GUID0
Full ReferenceZhang, Daisy Y., Hrovat, David A., Abe, Manabu, Borden, Weston Thatcher (2003) DFT Calculations on the Effects ofParaSubstituents on the Energy Differences between Singlet and Triplet States of 2,2-Difluoro-1,3-diphenylcyclopentane-1,3-diyls. Journal Of The American Chemical Society, 125 (42) 12823-12828 doi:10.1021/ja0355067
Plain TextZhang, Daisy Y., Hrovat, David A., Abe, Manabu, Borden, Weston Thatcher (2003) DFT Calculations on the Effects ofParaSubstituents on the Energy Differences between Singlet and Triplet States of 2,2-Difluoro-1,3-diphenylcyclopentane-1,3-diyls. Journal Of The American Chemical Society, 125 (42) 12823-12828 doi:10.1021/ja0355067
In(2003, October) Journal Of The American Chemical Society Vol. 125 (42) American Chemical Society (ACS)

See Also

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

Abe, Manabu, Adam, Waldemar, Borden, Weston Thatcher, Hattori, Masanori, Hrovat, David A., Nojima, Masatomo, Nozaki, Koichi, Wirz, Jakob (2004) Effects of Spiroconjugation on the Calculated Singlet−Triplet Energy Gap in 2,2-Dialkoxycyclopentane-1,3-diyls and on the Experimental Electronic Absorption Spectra of Singlet 1,3-Diphenyl Derivatives. Assignment of the Lowest-Energy Electronic Transition of Singlet Cyclopentane-1,3-diyls. Journal Of The American Chemical Society, 126 (2) 574-582 doi:10.1021/ja038305b
Xu, Jing Dong, Hrovat, David A., Borden, Weston Thatcher (1994) Ab Initio Calculations of the Potential Surfaces for the Lowest Singlet and Triplet States of 2,2-Difluorocyclopentane-1,3-diyl. The singlet Diradical Lies Below the Triplet. Journal Of The American Chemical Society, 116 (12) 5425-5427 doi:10.1021/ja00091a054
Du, Ping, Hrovat, David A., Borden, Weston Thatcher (1989) Ab initio calculations of the singlet-triplet energy differences in planar 2,4-dimethylenecyclobutane-1,3-diyl and in mono- and dioxo derivatives. Journal Of The American Chemical Society, 111 (11) 3773-3778 doi:10.1021/ja00193a001
Adam, Waldemar, Borden, Weston Thatcher, Burda, Clemens, Foster, Heather, Heidenfelder, Thomas, Heubes, Markus, Hrovat, David A., Kita, Fumio, Lewis, Scott B., Scheutzow, Dieter, Wirz, Jakob (1998) Transient Spectroscopy of a Derivative of 2,2-Difluoro-1,3-diphenylcyclopentane-1,3-diylA Persistent Localized Singlet 1,3-Diradical. Journal Of The American Chemical Society, 120 (3) 593-594 doi:10.1021/ja972977i
Hrovat, David A., Waali, Edward E., Borden, Weston Thatcher (1992) Ab initio calculations of the singlet-triplet energy difference in phenylnitrene. Journal Of The American Chemical Society, 114 (22) 8698-8699 doi:10.1021/ja00048a052
Skancke, Anne, Hrovat, David A., Borden, Weston Thatcher (1998) Ab Initio Calculations of the Effects of Geminal Silyl Substituents on the Stereomutation of Cyclopropane and on the Singlet−Triplet Splitting in Trimethylene. Journal Of The American Chemical Society, 120 (28) 7079-7084 doi:10.1021/ja980720u
Du, Ping., Hrovat, David A., Borden, Weston Thatcher. (1986) Ab initio calculations of the singlet-triplet energy separation in 3,4-dimethylenefuran and related diradicals. Journal Of The American Chemical Society, 108 (25) 8086-8087 doi:10.1021/ja00285a034
Wei, Haiyan, Hrovat, David A., Mo, Yirong, Hoffmann, Roald, Borden, Weston Thatcher (2009) The Contributions of Through-Bond Interactions to the Singlet−Triplet Energy Difference in 1,3-Dehydrobenzene. The Journal of Physical Chemistry A, 113 (38). 10351-10358 doi:10.1021/jp905222f
Hrovat, David A., Duncan, James A., Borden, Weston Thatcher (1999) Ab Initio and DFT Calculations on the Cope Rearrangement of 1,2,6-Heptatriene. Journal Of The American Chemical Society, 121 (1) 169-175 doi:10.1021/ja983032j
Feller, David, Davidson, Ernest R., Borden, Weston Thatcher (1982) Ab initio calculations of the relative energies of triplet 2,4-dimethylenecyclobutane-1,3-diyl and singlet 2,4-dimethylenebicyclo[1.1.0]butane. Journal Of The American Chemical Society, 104 (5) 1216-1218 doi:10.1021/ja00369a011
Hrovat, David A., Borden, Weston Thatcher (1994) MCSCF and CASPT2N Calculations on the Excited States of 1,2,4,5-Tetramethylenebenzene. The UV-Vis Spectrum Observed Belongs to the Singlet State of the Diradical. Journal Of The American Chemical Society, 116 (14) 6327-6331 doi:10.1021/ja00093a036
 
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 13, 2025 18:06:43
Go to top of page