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- W2079109439 abstract "The potential energy surfaces of phenyl isocyanate (PhNCO) and phenyl azide (PhN3) dissociations have been investigated using a semiempirical SCF method. Mechanisms of the PhNCO and PhN3 dissociations are proposed based on the calculated potential energy surfaces. At higher temperatures the pyrolysis of the PhN3 molecule can occur along the following two different pathways: PhN3(S0) → TS(S0) → PhN(1A1) + N2 → ISC → PhN(3A2) + N2 PhN3(S0) → ISC(in the vicinity of the crossing point) → PhN(3A2) + N2However, the pyrolysis of the PhNCO molecule takes place with difficulty even at high temperatures. The proposed mechanism of the PhN3 photolysis is as follows: PhN3(S0) + hv → PhN3(S1) → ISC → PhN3(T1) → TS(T1) → PhN(3A2) + N2The mechanism of the PhNCO photolysis is similar to that of the PhN3 photolysis, but compared with PhNCO, the photolysis of PhN3 occurs more easily." @default.
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- W2079109439 date "1996-09-01" @default.
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- W2079109439 title "AM1 calculations of the potential energy surfaces of the dissociations of phenyl isocyanate (PhNCO) and phenyl azide (PhN3)" @default.
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- W2079109439 doi "https://doi.org/10.1016/s0166-1280(96)04558-7" @default.
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