scholarly journals INDO Molecular Orbital Interpretation of Thermal Singlet Oxygen-complex Generation by Strained Acetylenes

1980 ◽  
Vol 53 (2) ◽  
pp. 533-534 ◽  
Author(s):  
Katsutoshi Ohkubo ◽  
Hiroyuki Sato
Keyword(s):  
Singlet Oxygen ◽  
Molecular Orbital ◽  
Oxygen Complex

Aqueous-phase photooxygenation of enes, amines, sulfides and polycyclic aromatics by singlet (a1Δg) oxygen: prediction of rate constants using orbital energies, substituent factors and quantitative structure–property relationships

2017 ◽  
Vol 14 (7) ◽  
pp. 442 ◽  
Author(s):  
Tom M. Nolte ◽  
Willie J. G. M. Peijnenburg
Keyword(s):  
Singlet Oxygen ◽  
Molecular Orbital ◽  
Organic Solvents ◽  
Aqueous Phase ◽  
Rate Constant ◽  
Rate Constants ◽  
Quantitative Structure ◽  
Structure Property ◽  
Structure Property Relationships ◽  
Quantitative Structure Property Relationships

Environmental contextTo aid the transition to sustainable chemistry there is a need to improve the degradability of chemicals and limit the use of organic solvents. Singlet oxygen, 1O2, is involved in organic synthesis and photochemical degradation; however, information on its aqueous-phase reactivity is limited. We developed cheminformatics models for photooxidation rate constants that will enable accurate assessment of aquatic photochemistry without experimentation. AbstractTo aid the transition to sustainable and green chemistry there is a general need to improve the degradability of chemicals and limit the use of organic solvents. In this study we developed quantitative structure–property relationships (QSPRs) for aqueous-phase photochemical reactions by singlet (a1Δg) oxygen. The bimolecular singlet oxygen reaction rate constant can be reliably estimated (R2 = 0.73 for naphtalenes and anthracenes, R2 = 0.86 for enes and R2 = 0.88 for aromatic amines) using the energy of the highest occupied molecular orbital (EHOMO). Additional molecular descriptors were used to characterise electronic and steric factors influencing the rate constant for aromatic enes (R2 = 0.74), sulfides and thiols (R2 = 0.72) and aliphatic amines. Mechanistic principles (frontier molecular orbital, perturbation and transition state theories) were applied to interpret the QSPRs developed and to corroborate findings in the literature. Depending on resonance, the speciation state (through protonation and deprotonation) can heavily influence the oxidation rate constant, which was accurately predicted. The QSPRs can be applied in synthetic photochemistry and for estimating chemical fate from photolysis or advanced water treatment.

Endoperoxidation of conformationally fixed norcaradienes by singlet oxygen. Frontier molecular orbital basis for the operability of 1O2 quenching by hydrazides

1976 ◽  
Vol 98 (20) ◽  
pp. 6413-6416 ◽  
Author(s):  
Leo A. Paquette ◽  
Dennis C. Liotta ◽  
C. C. Liao ◽  
T. Gary Wallis ◽  
Nancy Eickman ◽  
...  
Keyword(s):  
Singlet Oxygen ◽  
Molecular Orbital ◽  
Frontier Molecular Orbital ◽  
Orbital Basis

ChemInform Abstract: Ab initio Molecular Orbital Studies of Singlet Oxygen Reactions of Olefins, Enol Ethers, and Enamines.

ChemInform ◽  
2010 ◽  
Vol 28 (6) ◽  
pp. no-no
Author(s):  
Y. YOSHIOKA ◽  
S. YAMADA ◽  
T. KAWAKAMI ◽  
M. NISHINO ◽  
K. YAMAGUCHI ◽  
...  
Keyword(s):  
Singlet Oxygen ◽  
Ab Initio ◽  
Molecular Orbital ◽  
Enol Ethers

Ab Initio Molecular Orbital Studies of Singlet Oxygen Reactions of Olefins, Enol Ethers, and Enamines

1996 ◽  
Vol 69 (10) ◽  
pp. 2683-2699 ◽  
Author(s):  
Yasunori Yoshioka ◽  
Satoru Yamada ◽  
Takashi Kawakami ◽  
Masamichi Nishino ◽  
Kizashi Yamaguchi ◽  
...  
Keyword(s):  
Singlet Oxygen ◽  
Ab Initio ◽  
Molecular Orbital ◽  
Enol Ethers

Trivacancy-oxygen complex in silicon: Local vibrational mode characterization

2009 ◽  
Vol 404 (23-24) ◽  
pp. 4568-4571
Author(s):  
L.I. Murin ◽  
B.G. Svensson ◽  
J.L. Lindström ◽  
V.P. Markevich ◽  
C.A. Londos
Keyword(s):  
Vibrational Mode ◽  
Local Vibrational Mode ◽  
Oxygen Complex
Sign in / Sign up

Export Citation Format

Share Document