Year 2019, Volume 3, Issue 1, Pages 25 - 37 2019-06-15

The amidine formed by tacrine and saccharin revisited: An ab initio Investigation of Structural, Electronic and Spectroscopic Properties

NURSEL ACAR [1]

44 173

Computational study of tacrine and saccharin and their amidine complex (TacSac) was peformed by ab initio calculations including electron correlation. Structure, UV-Vis spectra and charge distribution of the amidine (TacSac) were investigated using ground state geometries optimized at MP2/6-311++G(d,p) level. The effects of solvent was investigated using polarizable continuum model (PCM) in conjunction with the solvation model based on density (SMD) approach. TacSac geometry remained same in gas phase and in H2O both with PCM and SMD models in contrast to former DFT results. The amidine is calculated to be stable indicating that former DFT calculations underestimated the stability of the investigated amidine. UV-Vis spectra and electronic transitions were calculated at CIS/6-311++G(d,p), B3LYP/6-311++G(d,p) and CAM-B3LYP/6-311++G(d,p) levels of theory and B3LYP gave the best results. TacSac has a peak at a higher wavelength enabling S0→S1 transition with a lower energy. S0→S1 transition corresponds to full charge transfer between HOMO and LUMO orbitals of TacSac in H2O. The ab initio results indicate that the TacSac system can be synthesized with an easy condensation reaction, and that the amidine product is a potential candidate for photochemical charge-transfer systems.

Amidine, Møller-Plesset, Density Functional Theory, Tacrine, Saccharin
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Primary Language en
Subjects Engineering, Chemical
Journal Section Research Article
Authors

Orcid: 0000-0001-9292-0637
Author: NURSEL ACAR (Primary Author)
Institution: EGE ÜNİVERSİTESİ
Country: Turkey


Dates

Publication Date: June 15, 2019

Bibtex @research article { tcandtc486573, journal = {Turkish Computational and Theoretical Chemistry}, issn = {2587-1722}, eissn = {2602-3237}, address = {Koray SAYIN}, year = {2019}, volume = {3}, pages = {25 - 37}, doi = {10.33435/tcandtc.486573}, title = {The amidine formed by tacrine and saccharin revisited: An ab initio Investigation of Structural, Electronic and Spectroscopic Properties}, key = {cite}, author = {ACAR, NURSEL} }
APA ACAR, N . (2019). The amidine formed by tacrine and saccharin revisited: An ab initio Investigation of Structural, Electronic and Spectroscopic Properties. Turkish Computational and Theoretical Chemistry, 3 (1), 25-37. DOI: 10.33435/tcandtc.486573
MLA ACAR, N . "The amidine formed by tacrine and saccharin revisited: An ab initio Investigation of Structural, Electronic and Spectroscopic Properties". Turkish Computational and Theoretical Chemistry 3 (2019): 25-37 <http://dergipark.org.tr/tcandtc/issue/42698/486573>
Chicago ACAR, N . "The amidine formed by tacrine and saccharin revisited: An ab initio Investigation of Structural, Electronic and Spectroscopic Properties". Turkish Computational and Theoretical Chemistry 3 (2019): 25-37
RIS TY - JOUR T1 - The amidine formed by tacrine and saccharin revisited: An ab initio Investigation of Structural, Electronic and Spectroscopic Properties AU - NURSEL ACAR Y1 - 2019 PY - 2019 N1 - doi: 10.33435/tcandtc.486573 DO - 10.33435/tcandtc.486573 T2 - Turkish Computational and Theoretical Chemistry JF - Journal JO - JOR SP - 25 EP - 37 VL - 3 IS - 1 SN - 2587-1722-2602-3237 M3 - doi: 10.33435/tcandtc.486573 UR - https://doi.org/10.33435/tcandtc.486573 Y2 - 2019 ER -
EndNote %0 Turkish Computational and Theoretical Chemistry The amidine formed by tacrine and saccharin revisited: An ab initio Investigation of Structural, Electronic and Spectroscopic Properties %A NURSEL ACAR %T The amidine formed by tacrine and saccharin revisited: An ab initio Investigation of Structural, Electronic and Spectroscopic Properties %D 2019 %J Turkish Computational and Theoretical Chemistry %P 2587-1722-2602-3237 %V 3 %N 1 %R doi: 10.33435/tcandtc.486573 %U 10.33435/tcandtc.486573
ISNAD ACAR, NURSEL . "The amidine formed by tacrine and saccharin revisited: An ab initio Investigation of Structural, Electronic and Spectroscopic Properties". Turkish Computational and Theoretical Chemistry 3 / 1 (June 2019): 25-37. https://doi.org/10.33435/tcandtc.486573
AMA ACAR N . The amidine formed by tacrine and saccharin revisited: An ab initio Investigation of Structural, Electronic and Spectroscopic Properties. Turkish Comp Theo Chem (TC&TC). 2019; 3(1): 25-37.
Vancouver ACAR N . The amidine formed by tacrine and saccharin revisited: An ab initio Investigation of Structural, Electronic and Spectroscopic Properties. Turkish Computational and Theoretical Chemistry. 2019; 3(1): 37-25.