The geometrical parameters, vibrational frequencies, and relative energies for 1,2-, 1,3-dioxetanes, and 1,3-cyclodisiloxane have been investigated using high level ab initio quantum mechanical techniques with large basis sets. The geometries have been optimized at the self-consistent field(SCF), the single and double excitation configuration interaction(CISD), the coupled cluster with single and double excitation(CCSD), and the CCSD with connected triple excitations[CCSD(T)] levels of theory. The highest level of theory employed in this study is TZ2P CCSD(T). Harmonic vibrational frequencies and IR intensities are also determined at the SCF level of theory with various basis sets and confirm that all the optimized geometries are true minima. Also zero-point vibrational energies have been considered to predict the dimerization energies for 1,2- and 1,3-isomers.
@article{ JCGMDC_2003_v47n4_325}
,title={Ab Initio Quantum Mechanical Studies of 1,2-, 1,3-Dioxetanes and 1,3-Cyclodisiloxane; Energetics, Molecular Structures, Vibrational Frequencies}
,volume={4}
, url={http://dx.doi.org/10.5012/jkcs.2003.47.4.325}, DOI={10.5012/jkcs.2003.47.4.325}
, number= {4}
, journal={Journal of the Korean Chemical Society}
, publisher={Korean Chemical Society}
, author={Choi Kun-Sik, Choi
and
Seung-Joon, Kim}
, year={2003}
, month={Aug}
TY - JOUR
T2 - Journal of the Korean Chemical Society
AU - Choi Kun-Sik, Choi
AU - Seung-Joon, Kim
SN - 1017-2548
TI - Ab Initio Quantum Mechanical Studies of 1,2-, 1,3-Dioxetanes and 1,3-Cyclodisiloxane; Energetics, Molecular Structures, Vibrational Frequencies
VL - 47
PB - Korean Chemical Society
DO - 10.5012/jkcs.2003.47.4.325
PY - 2003
UR - http://dx.doi.org/10.5012/jkcs.2003.47.4.325
ER -
Choi Kun-Sik, C.
,
&
Seung-Joon, K.
( 2003).
Ab Initio Quantum Mechanical Studies of 1,2-, 1,3-Dioxetanes and 1,3-Cyclodisiloxane; Energetics, Molecular Structures, Vibrational Frequencies.
Journal of the Korean Chemical Society,
47
(4)
Korean Chemical Society.
doi:10.5012/jkcs.2003.47.4.325
Choi Kun-Sik, C
,
&
Seung-Joon, K
2003,
Ab Initio Quantum Mechanical Studies of 1,2-, 1,3-Dioxetanes and 1,3-Cyclodisiloxane; Energetics, Molecular Structures, Vibrational Frequencies,
Journal of the Korean Chemical Society,
vol. 4,
no. 4,
Retrieved from http://dx.doi.org/10.5012/jkcs.2003.47.4.325
[1]
C Choi Kun-Sik
,
and
K Seung-Joon
,
“Ab Initio Quantum Mechanical Studies of 1,2-, 1,3-Dioxetanes and 1,3-Cyclodisiloxane; Energetics, Molecular Structures, Vibrational Frequencies”,
Journal of the Korean Chemical Society,
vol. 4,
no. 4,
Aug
2003.
Choi Kun-Sik, Choi
and
,
Seung-Joon, Kim
and
,
“Ab Initio Quantum Mechanical Studies of 1,2-, 1,3-Dioxetanes and 1,3-Cyclodisiloxane; Energetics, Molecular Structures, Vibrational Frequencies”
Journal of the Korean Chemical Society,
4.
4
2003:
Choi Kun-Sik, C
,
Seung-Joon, K
Ab Initio Quantum Mechanical Studies of 1,2-, 1,3-Dioxetanes and 1,3-Cyclodisiloxane; Energetics, Molecular Structures, Vibrational Frequencies.
Journal of the Korean Chemical Society
[Internet].
2003.
Aug ;
4
(4)
Available from http://dx.doi.org/10.5012/jkcs.2003.47.4.325
Choi Kun-Sik, Choi
,
and
Seung-Joon, Kim
,
“Ab Initio Quantum Mechanical Studies of 1,2-, 1,3-Dioxetanes and 1,3-Cyclodisiloxane; Energetics, Molecular Structures, Vibrational Frequencies.”
Journal of the Korean Chemical Society
4
no.4
()
Aug,
2003):
http://dx.doi.org/10.5012/jkcs.2003.47.4.325