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Volumn 22, Issue 6, 2009, Pages 578-584

Understanding the stereo- and regioselectivities of the polar diels-alder reactions between 2-acetyl-1,4-benzoquinone and methyl substituted 1,3-butadienes: A dft study

Author keywords

Benzoquinones; Electrophilicity; Polar Diels Alder reactions; Transitions states

Indexed keywords

B3LYP/6-31G; BENZOQUINONE; BENZOQUINONES; CYCLOADDITIONS; DFT METHOD; DFT STUDY; DIELS-ALDER REACTION; ELECTROPHILIC CHARACTER; ELECTROPHILICITY; NATURAL BOND ORBITAL; NUCLEOPHILIC ATTACK; POLAR DIELS-ALDER REACTIONS; POPULATION ANALYSIS; RING-CLOSURE; TRANSITION STATE; TRANSITIONS STATES;

EID: 67649933905     PISSN: 08943230     EISSN: 10991395     Source Type: Journal    
DOI: 10.1002/poc.1473     Document Type: Article
Times cited : (10)

References (54)
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    • M. J. Frisch, G. W Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr. T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, J. A. Pople, Gaussian 03, Revision C.02, Gaussian, Inc., Wallingford CT, 2004.
  • 53
    • 67649933723 scopus 로고    scopus 로고
    • The B3LYP/6-31PG(d, p) total energies of TS13no and TS13nm are -729.440191 and -729.431412, respectively.
    • The B3LYP/6-31PG(d, p) total energies of TS13no and TS13nm are -729.440191 and -729.431412, respectively.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.