Theoretical study on the electronic and molecular properties of ground and excited states of ethylenedioxythiophene and styrenesulphonic acid

2005 ◽  
Vol 244 (1-4) ◽  
pp. 195-198 ◽  
Author(s):  
Govindasamy Agalya ◽  
Chen Lv ◽  
Xiaojing Wang ◽  
Michihisa Koyama ◽  
Momoji Kubo ◽  
...  
Keyword(s):  
Excited States ◽  
Theoretical Study ◽  
Molecular Properties

Theoretical study of molecular properties of low-lying electronic excited states of H2O and H2S

2008 ◽  
Vol 106 (20) ◽  
pp. 2333-2344 ◽  
Author(s):  
Jana Páleníková ◽  
Michal Kraus ◽  
Pavel Neogrády ◽  
Vladimir Kellö ◽  
Miroslav Urban
Keyword(s):  
Excited States ◽  
Theoretical Study ◽  
Molecular Properties ◽  
Electronic Excited States

A Thorough Theoretical Exploration of Intriguing Characteristics of Cyclo[18]carbon: Geometry, Bonding Nature, Aromaticity, Weak Interaction, Reactivity, Excited States, Vibrations, Molecular Dynamics and Various Molecular Properties

2019 ◽  
Author(s):  
Tian Lu ◽  
Qinxue Chen ◽  
Zeyu Liu
Keyword(s):  
Molecular Dynamics ◽  
Excited States ◽  
Electronic Excitation ◽  
Ring Structure ◽  
Molecular Properties ◽  
Molecular Vibration ◽  
Full Characterization ◽  
Long Time ◽  
Almost All

Although cyclo[18]carbon has been theoretically and experimentally investigated since long time ago, only very recently it was prepared and directly observed by means of STM/AFM in condensed phase (Kaiser et al., <i>Science</i>, <b>365</b>, 1299 (2019)). The unique ring structure and dual 18-center π delocalization feature bring a variety of unusual characteristics and properties to the cyclo[18]carbon, which are quite worth to be explored. In this work, we present an extremely comprehensive and detailed investigation on almost all aspects of the cyclo[18]carbon, including (1) Geometric characteristics (2) Bonding nature (3) Electron delocalization and aromaticity (4) Intermolecular interaction (5) Reactivity (6) Electronic excitation and UV/Vis spectrum (7) Molecular vibration and IR/Raman spectrum (8) Molecular dynamics (9) Response to external field (10) Electron ionization, affinity and accompanied process (11) Various molecular properties. We believe that our full characterization of the cyclo[18]carbon will greatly deepen researchers' understanding of this system, and thereby help them to utilize it in practice and design its various valuable derivatives.

A Thorough Theoretical Exploration of Intriguing Characteristics of Cyclo[18]carbon: Geometry, Bonding Nature, Aromaticity, Weak Interaction, Reactivity, Excited States, Vibrations, Molecular Dynamics and Various Molecular Properties

2019 ◽  
Author(s):  
Tian Lu ◽  
Qinxue Chen ◽  
Zeyu Liu
Keyword(s):  
Molecular Dynamics ◽  
Excited States ◽  
Electronic Excitation ◽  
Ring Structure ◽  
Molecular Properties ◽  
Molecular Vibration ◽  
Full Characterization ◽  
Long Time ◽  
Almost All

Although cyclo[18]carbon has been theoretically and experimentally investigated since long time ago, only very recently it was prepared and directly observed by means of STM/AFM in condensed phase (Kaiser et al., <i>Science</i>, <b>365</b>, 1299 (2019)). The unique ring structure and dual 18-center π delocalization feature bring a variety of unusual characteristics and properties to the cyclo[18]carbon, which are quite worth to be explored. In this work, we present an extremely comprehensive and detailed investigation on almost all aspects of the cyclo[18]carbon, including (1) Geometric characteristics (2) Bonding nature (3) Electron delocalization and aromaticity (4) Intermolecular interaction (5) Reactivity (6) Electronic excitation and UV/Vis spectrum (7) Molecular vibration and IR/Raman spectrum (8) Molecular dynamics (9) Response to external field (10) Electron ionization, affinity and accompanied process (11) Various molecular properties. We believe that our full characterization of the cyclo[18]carbon will greatly deepen researchers' understanding of this system, and thereby help them to utilize it in practice and design its various valuable derivatives.

A Theoretical Study of the Low-Lying Excited States oftrans- andcis-Urocanic Acid

1999 ◽  
Vol 103 (48) ◽  
pp. 9864-9871 ◽  
Author(s):  
Christopher S. Page ◽  
Manuela Merchán ◽  
Luis Serrano-Andrés ◽  
Massimo Olivucci
Keyword(s):  
Excited States ◽  
Theoretical Study ◽  
Urocanic Acid

Experimental and theoretical study of core-excited states of Al III

1990 ◽  
Vol 42 (5) ◽  
pp. 543-550 ◽  
Author(s):  
J O Gaardsted ◽  
T Brage ◽  
C Froese Fischer ◽  
D Sonnek
Keyword(s):  
Excited States ◽  
Theoretical Study

scholarly journals Erratum to: Theoretical Study of the Electronic Excited States and Fluorescence Spectra of Squaraine in Solution

2014 ◽  
Vol 43 (9-10) ◽  
pp. 1644-1644
Author(s):  
Hitoshi Ozawa ◽  
Kazunori Yashiro ◽  
Takuma Yamamoto ◽  
Satoshi Yabushita
Keyword(s):  
Excited States ◽  
Fluorescence Spectra ◽  
Theoretical Study ◽  
Electronic Excited States

Theoretical Study of the Electronic Excited States of Tetracyanoethylene and Its Radical Anion

ChemPhysChem ◽  
2005 ◽  
Vol 6 (3) ◽  
pp. 503-510 ◽  
Author(s):  
Begoña Milián ◽  
Rosendo Pou-Amérigo ◽  
Manuela Merchán ◽  
Enrique Ortí
Keyword(s):  
Excited States ◽  
Radical Anion ◽  
Theoretical Study ◽  
Electronic Excited States
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