Numerical differentiation method to calculate molecular properties at ground and excited states – Application to Julolidinemalononitrile

2015 ◽  
Vol 634 ◽  
pp. 249-254 ◽  
Author(s):  
Orian Louant ◽  
Benoît Champagne ◽  
Vincent Liégeois
Author(s):  
Tian Lu ◽  
Qinxue Chen ◽  
Zeyu Liu

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.


Author(s):  
Tian Lu ◽  
Qinxue Chen ◽  
Zeyu Liu

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.


2005 ◽  
Vol 244 (1-4) ◽  
pp. 195-198 ◽  
Author(s):  
Govindasamy Agalya ◽  
Chen Lv ◽  
Xiaojing Wang ◽  
Michihisa Koyama ◽  
Momoji Kubo ◽  
...  

2008 ◽  
Vol 106 (20) ◽  
pp. 2333-2344 ◽  
Author(s):  
Jana Páleníková ◽  
Michal Kraus ◽  
Pavel Neogrády ◽  
Vladimir Kellö ◽  
Miroslav Urban

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