Theoretical study of the ground-state geometry and excited-state spectrum of pernitric acid (HO2NO2)

1985 ◽  
Vol 89 (7) ◽  
pp. 1227-1232 ◽  
Author(s):  
Roberta P. Saxon ◽  
B. Liu
Keyword(s):  
Excited State ◽  
Ground State ◽  
Theoretical Study ◽  
Pernitric Acid ◽  
Ground State Geometry

Influence of solvent polarity on the dual fluorescence of p-N,N-dimethylaminobenzonitrile: An AM1 theoretical study

1990 ◽  
Vol 55 (8) ◽  
pp. 1891-1895 ◽  
Author(s):  
Peter Ertl
Keyword(s):  
Excited State ◽  
Theoretical Study ◽  
Solvent Polarity ◽  
Semiempirical Method ◽  
Dual Fluorescence ◽  
Long Wavelength ◽  
Polar Media ◽  
Wavelength Emission ◽  
Ground State Geometry ◽  
Influence Of Solvent

Twisting of the NMe2 group in p-N,N-dimethylaminobenzonitrile (DMABN) was investigated using AM1 semiempirical method with configuration interaction. Effect of polar media was considered by placing + and - charge centers ("sparkles") at appropriate places opposite the molecule. Optimized ground state geometry of DMABN is slightly twisted with the lowest vertical excited state of 1B character. As the polarity of media increases and/or the - NMe2 group twists, the symmetric 1A excited state having considerable charge separation becomes energetically favorable. Anomalous long-wavelength emission of DMABN comes from this state.

Theoretical Study of Density Function Theory on Excited States of Methyl Methacrylate

2011 ◽  
Vol 233-235 ◽  
pp. 2871-2874
Author(s):  
Zhi Xong Huang ◽  
Gang Qin ◽  
Ming Zhang ◽  
Yan Qin ◽  
Lian Meng Zhang
Keyword(s):  
Excited State ◽  
Methyl Methacrylate ◽  
Excitation Energy ◽  
Excited States ◽  
Ground State ◽  
Theoretical Study ◽  
Function Theory ◽  
Density Function Theory ◽  
Molecular Structures ◽  
Homo And Lumo

The excited states of methyl methacrylate(MMA) were calculated by CIS method, MMA molecules on the ground and excited states of molecular structures were optimized. The HOMO and LUMO molecular orbitals of MMA molecule are given in the ground state and excited state . The results show that: MMA is excited, the molecular orbital from 27 → 28, the excitation energy is 1.4310eV, Carbon-carbon（C=C）double bonds break.

scholarly journals Theoretical study on the reactions of CH3NHNH2 with ground state O(3P) atom and excited state O(1D) atom

2013 ◽  
Vol 112 (11) ◽  
pp. 1600-1607 ◽  
Author(s):  
Li Wang ◽  
Na Wang ◽  
Hongqing He ◽  
Jinglai Zhang
Keyword(s):  
Excited State ◽  
Ground State ◽  
Theoretical Study

Theoretical study on the dehydrogenation reaction of dihydrogen bonded phenol–borane-trimethylamine in the excited state

2015 ◽  
Vol 17 (48) ◽  
pp. 32132-32139 ◽  
Author(s):  
Yonggang Yang ◽  
Yufang Liu ◽  
Dapeng Yang ◽  
Hui Li ◽  
Kai Jiang ◽  
...  
Keyword(s):  
Excited State ◽  
Ground State ◽  
Hydrogen Molecule ◽  
Theoretical Study ◽  
Dehydrogenation Reaction

No dehydrogenation reaction occurs in the ground state of dihydrogen bonded phenol–BTMA. TS-S10 points to the formation of a hydrogen molecule, while TS-S11 points to the B atom. The dehydrogenation reaction along TS-S10 is energy favorable, unlike that along TS-S11.

Calculations on the relative energies of complexes of silanes with 2π and 4πNO

1987 ◽  
Vol 65 (3) ◽  
pp. 545-548 ◽  
Author(s):  
Thomas N. Bell ◽  
Kathryn A. Perkins ◽  
Peter G. Perkins
Keyword(s):  
Excited State ◽  
Ground State ◽  
Relative Stability ◽  
Theoretical Study

A theoretical study is presented of the relative enthalpies (calculated through heats of atomisation) of complexes of the silanes SiF4, SiF3Me, and SiF2Me2, with ground state 2πNO, and exciplexes with excited state 4πNO. The calculations favour an increasing relative stability of the complexes and exciplexes with silanes in the order SiF4 < F3SiMe < F2SiMe2 with, in each particular case, a geometry favouring the [Formula: see text] over the [Formula: see text] arrangement.

Renilla Bioluminescence: A Morphologic Approach to the Location of Photocytes

1974 ◽  
Vol 32 ◽  
pp. 208-209
Author(s):  
Ben O. Spurlock ◽  
Milton J. Cormier
Keyword(s):  
Excited State ◽  
Ground State ◽  
Molecular Basis ◽  
Light Emission ◽  
Chemical Basis ◽  
Electronic Excited State ◽  
Colonial Form ◽  
The Common ◽  
Eighteenth And Nineteenth Centuries ◽  
Catalyzed Oxidation

The phenomenon of bioluminescence has fascinated layman and scientist alike for many centuries. During the eighteenth and nineteenth centuries a number of observations were reported on the physiology of bioluminescence in Renilla, the common sea pansy. More recently biochemists have directed their attention to the molecular basis of luminosity in this colonial form. These studies have centered primarily on defining the chemical basis for bioluminescence and its control. It is now established that bioluminescence in Renilla arises due to the luciferase-catalyzed oxidation of luciferin. This results in the creation of a product (oxyluciferin) in an electronic excited state. The transition of oxyluciferin from its excited state to the ground state leads to light emission.

Ground State and Excited State H-Atom Temperatures in a Microwave Plasma Diamond Deposition Reactor

1996 ◽  
Vol 6 (9) ◽  
pp. 1167-1180 ◽  
Author(s):  
A. Gicquel ◽  
M. Chenevier ◽  
Y. Breton ◽  
M. Petiau ◽  
J. P. Booth ◽  
...  
Keyword(s):  
Excited State ◽  
Ground State ◽  
Microwave Plasma ◽  
Diamond Deposition

Spin-Forbidden Excitation Enables Infrared Photoredox Catalysis

2020 ◽  
Author(s):  
Tomislav Rovis ◽  
Benjamin D. Ravetz ◽  
Nicholas E. S. Tay ◽  
Candice Joe ◽  
Melda Sezen-Edmonds ◽  
...  
Keyword(s):  
Excited State ◽  
Ground State ◽  
Intersystem Crossing ◽  
Photoredox Catalysis ◽  
Infrared Irradiation ◽  
Triplet Excitation ◽  
New Family ◽  
Ir Light

We describe a new family of catalysts that undergo direct ground state singlet to excited state triplet excitation with IR light, leading to photoredox catalysis without the energy waste associated with intersystem crossing. The finding allows a mole scale reaction in batch using infrared irradiation.

Sign in / Sign up

Export Citation Format

Share Document