کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5419325 | 1506999 | 2006 | 4 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Theoretical investigations of electronic structure and tautomerism in ground and excited states of 1-[N-(4-fluorophenyl)]naphthaldimine
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موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
![عکس صفحه اول مقاله: Theoretical investigations of electronic structure and tautomerism in ground and excited states of 1-[N-(4-fluorophenyl)]naphthaldimine Theoretical investigations of electronic structure and tautomerism in ground and excited states of 1-[N-(4-fluorophenyl)]naphthaldimine](/preview/png/5419325.png)
چکیده انگلیسی
Electronic structure of 1-[N-(4-Fluorophenyl)]naphthaldimine phenol-imine (1) and quinoid (2) tautomers in ground and excited states are presented. The density functional calculations predict the ground state of 1 to be 5.4 kJ molâ1 lower in energy owing to stronger O-Hâ¯N (1.638 Ã
) interactions relative to Oâ¯H-N (1.651 Ã
) interactions in 2. The influence of solvents on the tautomeric stability as revealed from the self-consistent reaction field (SCRF) calculations suggests tautomer 2 to be of lower energy in protic polar solvents. Time-dependent density functional (TDDFT) calculations on the other hand bring about the reversal of relative stabilization and facilitate the tautomer 2 to be 6.6Â kJÂ molâ1 lower in energy in the lowest excited state which results from the extended conjugation owing to its planar geometry.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 758, Issues 2â3, 31 January 2006, Pages 259-262
Journal: Journal of Molecular Structure: THEOCHEM - Volume 758, Issues 2â3, 31 January 2006, Pages 259-262
نویسندگان
Nilesh R. Dhumal, Shridhar P. Gejji,