ELECTRONIC EFFECTS ON SINGLET-TRIPLET ENERGY SPLITTINGS IN ARYL-CYCLOPENTADIENYLIDENES

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MAHMODI HASHEMI M.; MIRZAEI M.

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ISSN: 2588-4824

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Journal: JOURNAL OF PHYSICAL AND THEORETICAL CHEMISTRY Year:2010 | Volume:7 | Issue:1 Page(s): 23-26

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Title

ELECTRONIC EFFECTS ON SINGLET-TRIPLET ENERGY SPLITTINGS IN ARYL-CYCLOPENTADIENYLIDENES

Author(s)

MAHMODI HASHEMI M. | MIRZAEI M. | Issue Writer Certificate

Keywords

CARBENE

CYCLOPENTADIENYLIDENES

SINGLET-TRIPLET GAP

ELECTRONIC EFFECTS

Abstract

Energy gaps, DXS–t (X=E, H and G) (DXS–t=X(singlet) -X(triplet)) between singlet (s) and triplet (t) states were calculated at B3LYP/6-311++G** level of theory. Our results showed that electron donating substituents (G=-NH2, -OH, -CH3, -F, -Cl and -Br) at phenyl group cause to increase and electron withdrawing substituents (G=-CF3 and –NO2) lead to decrease the singlet-triplet energy gaps of Ar-C4H3 C.

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APA: Copy

MAHMODI HASHEMI, M., & MIRZAEI, M.. (2010). ELECTRONIC EFFECTS ON SINGLET-TRIPLET ENERGY SPLITTINGS IN ARYL-CYCLOPENTADIENYLIDENES. JOURNAL OF PHYSICAL AND THEORETICAL CHEMISTRY, 7(1), 23-26. SID. https://sid.ir/paper/569886/en

Vancouver: Copy

MAHMODI HASHEMI M., MIRZAEI M.. ELECTRONIC EFFECTS ON SINGLET-TRIPLET ENERGY SPLITTINGS IN ARYL-CYCLOPENTADIENYLIDENES. JOURNAL OF PHYSICAL AND THEORETICAL CHEMISTRY[Internet]. 2010;7(1):23-26. Available from: https://sid.ir/paper/569886/en

IEEE: Copy

M. MAHMODI HASHEMI, and M. MIRZAEI, “ELECTRONIC EFFECTS ON SINGLET-TRIPLET ENERGY SPLITTINGS IN ARYL-CYCLOPENTADIENYLIDENES,” JOURNAL OF PHYSICAL AND THEORETICAL CHEMISTRY, vol. 7, no. 1, pp. 23–26, 2010, [Online]. Available: https://sid.ir/paper/569886/en

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