Investigation of the photo-dissociation reactions for alkyl nitrite by quantum chemical molecular dynamics program “Colors-Excite”

Quantum chemical molecular dynamical investigation of alkyl nitrite photo-dissociated on copper surfaces

“…This adsorbed hydrogen atom would react with its adjacent O N species in forming HNO. Obviously, this two-step reaction could yield the diverse products, such as CH 3 O radical, NO, and HNO, as already reported for gas phase photolysis in our previous work [28]. These results also indicated that the pure methoxy is hard to be obtained due to the dehydrogenation.…”

“…5). The energy difference between the HOMO-4 and LUMO orbital is 2.956 eV, which is approaching the first excitation energy of THN in gaseous state [28]. Our previous work has indicated that the photolysis processes for gaseous RONO was through the singlet state [28].…”

“…Accelerated quantum chemical molecular dynamics program ''Colors-Excite'' has been previously successfully applied to investigate the photolysis of gaseous RONO (R CH 3 , C(CH 3 ) 3 ) [28]. In this work, we will focus on the photodissociative processes of RONO on copper surfaces with different alkyl substituents using the ''Colors-Excite'' code.…”

Photolysis of n-butyl nitrite and isoamyl nitrite at 355 nm: A time-resolved Fourier transform infrared emission spectroscopy and ab initio study

“…a drastic change of the electronic density distribution has recently been predicted to take place in the C−O−N=O core of ͑CH 3 ͒ 3 CONO, 36 in contrast to the cases for n-C 4 H 9 ONO and ͑CH 3 ͒ 2 C 3 H 5 ONO discussed in this paper.…”

“…Last but not least, we note that the absorption spectrum in the UV region of 300 -450 nm for (CH 3 ) 3 CONO exhibits a rather large wavelength red-shift (~25 nm) with respect to those for n-C 4 H 9 ONO and (CH 3 ) 2 C 3 H 5 ONO, 7,30 as mentioned above. This can be readily understood by the fact that a drastic change of the electronic density distribution has recently been predicted to take place in the C−O−N=O core of (CH 3 ) 3 CONO, 36 in contrast to the cases for n-C 4 H 9 ONO and (CH 3 ) 2 C 3 H 5 ONO discussed in this paper.…”