Ground-State Stability and Rotational Activation Parameters for Individual Rotamers of (R,S,S,R)-(N,N‘-Dimethyl-2,3-diaminobutane)PtG2Complexes (G= 9-EtG, 3‘-GMP, and 5‘-GMP)

2003 ◽  
Vol 42 (4) ◽  
pp. 997-1005 ◽  
Author(s):  
Gianpiero Colonna ◽  
Nicola G. Di Masi ◽  
Luigi G. Marzilli ◽  
Giovanni Natile
Keyword(s):  
Ground State ◽  
Activation Parameters ◽  
Ground State Stability

scholarly journals Modulating the ground state, stability and charge transport in OFETs of biradicaloid hexahydro-diindenopyrene derivatives and a proposed method to estimate the biradical character

2020 ◽  
Vol 11 (44) ◽  
pp. 12194-12205 ◽  
Author(s):  
Tanguy Jousselin-Oba ◽  
Masashi Mamada ◽  
Atsushi Okazawa ◽  
Jérome Marrot ◽  
Takayuki Ishida ◽  
...  
Keyword(s):  
Charge Transport ◽  
Ground State ◽  
Reverse Trend ◽  
Ground State Stability

Biradicaloid HDIP derivatives show that the ΔES–T gap does not follow the reverse trend of the biradical character but depends more on the delocalization of the radical centres at the outer rings.

scholarly journals Theoretical Investigations of Structural and Magnetic Ground State Stability of BiMnO3

2014 ◽  
Vol 54 ◽  
pp. 132-137 ◽  
Author(s):  
Sathya Sheela Subramanian ◽  
Chinathambi Kanagaraj ◽  
Baskaran Natesan
Keyword(s):  
Ground State ◽  
Magnetic Ground State ◽  
Theoretical Investigations ◽  
Ground State Stability

Ground State Stability and Thermal Properties of ErCu Using First Principles Study

2020 ◽  
Vol 12 (2) ◽  
pp. 02031-1-02031-4
Author(s):  
Dhara Raval ◽  
◽  
Bindiya Babariya ◽  
Sanjeev K. Gupta ◽  
P. N. Gajjar ◽  
...  
Keyword(s):  
Thermal Properties ◽  
Ground State ◽  
First Principles ◽  
First Principles Study ◽  
Ground State Stability

Stability of Excited Exciton States in Semiconductor Quantum Dots Under a Lateral Electric Field

2021 ◽  
Author(s):  
S. A. Safwan ◽  
Nagwa El Meshad
Keyword(s):  
Excited State ◽  
Binding Energy ◽  
Electric Field ◽  
Excited States ◽  
Ground State ◽  
Heavy Hole ◽  
Single Particles ◽  
Lateral Electric Field ◽  
State Formula ◽  
Ground State Stability

The effect of the lateral electric field (LEF) on the excited and ground state stability of an exciton ([Formula: see text]) confined in a parabolic cylindrical quantum dot (QD) was estimated in this study. The calculation was performed in the framework of single-band effective mass theory using a variational approach. Our results revealed that the ground state binding energy of [Formula: see text] decreases with increasing the cylindrical QD radius until the exciton stability is lost at moderate LEF strength. By increasing the LEF strength, the excited heavy-hole ([Formula: see text]) can create an excited state [Formula: see text] or excited state [Formula: see text] of [Formula: see text], and the results indicate that the first state is more stable. In contrast, when an excited electron ([Formula: see text]) combines with an excited hole ([Formula: see text]) or unexcited hole ([Formula: see text]), it contains no split excited states for [Formula: see text] with less binding energy than the state [Formula: see text]. Comparing our previous results of donor impurity [Formula: see text] with [Formula: see text], we found that [Formula: see text] has a more stable ground state than [Formula: see text]. Moreover, the excited [Formula: see text] states are more stable than the excited states of [Formula: see text]. The quantum Stark shift (QSS) of the light- and heavy-hole exciton energy was explored, and a blue-shifted and quadratic QSS was observed. In contrast, for single particles (electron, heavy-hole and light hole), a red-shifted and linear QSS was observed.

Steric Crowding and the Reactivity of Substituted tert-Butyl Perbenzoates

1975 ◽  
Vol 53 (7) ◽  
pp. 979-985 ◽  
Author(s):  
Siddick Icli ◽  
Kandil A. Kandil ◽  
C. Thankachan ◽  
Thomas T. Tidwell
Keyword(s):  
Ground State ◽  
Hydrogen Abstraction ◽  
Activation Parameters ◽  
Carboxyl Group ◽  
Enhancing Effect ◽  
Tert Butyl ◽  
Rate Acceleration ◽  
Steric Crowding ◽  
Polar Factor

The relative rates of decomposition of peroxyesters in cumene at 100° and their activation parameters ΔH≠ (kcal/mol) and ΔS≠ (cal deg−1 mol−1) were tert-butyl perbenzoate (1) 1.0, 34.0, 9.3; tert-butyl pertoluate (7) 1.3, 32.2, 4.8; tert-butyl permesitoate (8) 11, 31.9, 8.4; and tert-butyl 2,4,6-tri-tert-butylperbenzoate (9) 29, 32.9, 13.0. Each peroxyester yielded the corresponding acid as one of the products. The reactions are all interpreted as proceeding through a rate-determining scission of the O—O bond to yield a benzoyloxy radical, which then undergoes competitive decarboxylation and hydrogen abstraction from the solvent. The small rate acceleration due to a para substituent is interpreted as due to a polar factor and the larger rate enhancing effect of the ortho substituents is interpreted as due to destabilization of the ground state due to twisting of the carboxyl group out of conjugation with the ring.

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