AB INITO STUDY AND NBO ANALYSIS STUDY OF STRUCTURES AND RELATIVE STABILITY OF THE CYCLIC ALLENES OBTAINED FROM CYCLOHEPTA-1, 3, 5-TRIENE

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NOURI SHARGH D.; ZEYNALINEZHAD A.R.; ROUHI F.

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Journal: JOURNAL OF SCIENCES (ISLAMIC AZAD UNIVERSITY) Year:2008 | Volume:18 | Issue:68 (CHEMISTRY ISSUE) Page(s): 66-86

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Title

AB INITO STUDY AND NBO ANALYSIS STUDY OF STRUCTURES AND RELATIVE STABILITY OF THE CYCLIC ALLENES OBTAINED FROM CYCLOHEPTA-1, 3, 5-TRIENE

Author(s)

NOURI SHARGH D. | ZEYNALINEZHAD A.R. | ROUHI F. | Issue Writer Certificate

Keywords

CYCLIC ALLENESQ3

NBO ANALYSISQ3

AB INITIO CALCULATIONSQ3

CYCLOHEPTA-1Q3

3Q3

5-TRIENEQ3

Abstract

NBO analysis, density functional theory (DFT: B3LYP/6-31G*// B3LYP/6-31G*) and ab initio molecular (MO: MP2/6-31G*//B3LYP/6-31G*) based method were used to investigate the structural optimization and configurational properties of cycloocta-1, 3, 4, 6- tetraene (1), cycloocta-1, 2, 4, 6-tetraene (2), cyclonona-1, 2, 4, 6, 7-pentaene (3), cyclonona-1, 2, 4, 5, 7-pentaene (4) and cyclodeca-1, 2, 4, 5, 7, 8-hexaene (5), which could be obtained by adding Csp atoms into C=C double bonds of CYCLOHEPTA-1, 3, 5-TRIENE.The NBO ANALYSIS of donor-acceptor (bond-antibond) interactions revealed that there is no any correlation between the S(p®p*) resonance energies and the order of the stability of the various configurations of compounds 1-5, however, NBO results revealed that the sum of p and s bonding orbital deviations (SpDev+SsDev) increases from the most stabe form of compound1-5to their relative unstable forms.The relative stability of various configurations of compounds 1-5 could fairly be explained by the Ssdev and Spdev values.

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APA: Copy

NOURI SHARGH, D., ZEYNALINEZHAD, A.R., & ROUHI, F.. (2008). AB INITO STUDY AND NBO ANALYSIS STUDY OF STRUCTURES AND RELATIVE STABILITY OF THE CYCLIC ALLENES OBTAINED FROM CYCLOHEPTA-1, 3, 5-TRIENE. JOURNAL OF SCIENCES (ISLAMIC AZAD UNIVERSITY), 18(68 (CHEMISTRY ISSUE)), 66-86. SID. https://sid.ir/paper/70333/en

Vancouver: Copy

NOURI SHARGH D., ZEYNALINEZHAD A.R., ROUHI F.. AB INITO STUDY AND NBO ANALYSIS STUDY OF STRUCTURES AND RELATIVE STABILITY OF THE CYCLIC ALLENES OBTAINED FROM CYCLOHEPTA-1, 3, 5-TRIENE. JOURNAL OF SCIENCES (ISLAMIC AZAD UNIVERSITY)[Internet]. 2008;18(68 (CHEMISTRY ISSUE)):66-86. Available from: https://sid.ir/paper/70333/en

IEEE: Copy

D. NOURI SHARGH, A.R. ZEYNALINEZHAD, and F. ROUHI, “AB INITO STUDY AND NBO ANALYSIS STUDY OF STRUCTURES AND RELATIVE STABILITY OF THE CYCLIC ALLENES OBTAINED FROM CYCLOHEPTA-1, 3, 5-TRIENE,” JOURNAL OF SCIENCES (ISLAMIC AZAD UNIVERSITY), vol. 18, no. 68 (CHEMISTRY ISSUE), pp. 66–86, 2008, [Online]. Available: https://sid.ir/paper/70333/en

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