EXCITED-STATE PARAMETERS OF ONE INTRAMOLECULAR CYCLIZATION BY TD-DFT, CIS AND ZINDO METHODS

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GHORBANI M.H.; FAZAELI R.; GHOORCHIAN A.

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Paper Information

Journal: JOURNAL OF PHYSICAL AND THEORETICAL CHEMISTRY Year:2012 | Volume:9 | Issue:2 Page(s): 53-60

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Information Journal Paper

Title

EXCITED-STATE PARAMETERS OF ONE INTRAMOLECULAR CYCLIZATION BY TD-DFT, CIS AND ZINDO METHODS

Author(s)

GHORBANI M.H. | FAZAELI R. | GHOORCHIAN A. | Issue Writer Certificate

Keywords

EXCITED-STATEQ2

UV-VISIBLEQ2

TD-DFTQ2

CISQ2

HAMMETT EQUATIONQ2

INTRAMOLECULAR CYCLIZATIONQ2

Abstract

Using a time-dependent-density functional theory (TD-DFT), Con8guration Interaction Singles (CIS) and Zerner's Intermediate Neglect of Differential Overlap (ZINDO) methods, we have investigated the UV-VISIBLE spectra of one new INTRAMOLECULAR CYCLIZATION at before and after intramolecular attack. All structures were optimized at the B3LYP/6-311++G** level while UV-VISIBLE parameters were calculated via different basis sets, 6-31++G**, 6-31+G* and 6-31G*. In the all compounds, with the presence of donors substituted lmax values are greater, when acceptors substituted are smaller, in the TD-DFT and CIS methods. In the CIS and TD-DFT methods, after the cyclization oscillator strength is low i.e. possibility of transmission and transmission intensity is low, because between two aromatic rings, carbonyl groups does not exist. The 3D-surfaces diagrams showed changes of the lmax and energy gap compared with Hammett Para-effect number in the CIS and TDDFT methods, clearly. The calculations were performed using GAUSSIAN 09W suite of programs.

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APA: Copy

GHORBANI, M.H., FAZAELI, R., & GHOORCHIAN, A.. (2012). EXCITED-STATE PARAMETERS OF ONE INTRAMOLECULAR CYCLIZATION BY TD-DFT, CIS AND ZINDO METHODS. JOURNAL OF PHYSICAL AND THEORETICAL CHEMISTRY, 9(2), 53-60. SID. https://sid.ir/paper/207755/en

Vancouver: Copy

GHORBANI M.H., FAZAELI R., GHOORCHIAN A.. EXCITED-STATE PARAMETERS OF ONE INTRAMOLECULAR CYCLIZATION BY TD-DFT, CIS AND ZINDO METHODS. JOURNAL OF PHYSICAL AND THEORETICAL CHEMISTRY[Internet]. 2012;9(2):53-60. Available from: https://sid.ir/paper/207755/en

IEEE: Copy

M.H. GHORBANI, R. FAZAELI, and A. GHOORCHIAN, “EXCITED-STATE PARAMETERS OF ONE INTRAMOLECULAR CYCLIZATION BY TD-DFT, CIS AND ZINDO METHODS,” JOURNAL OF PHYSICAL AND THEORETICAL CHEMISTRY, vol. 9, no. 2, pp. 53–60, 2012, [Online]. Available: https://sid.ir/paper/207755/en

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