Structure, Stabilities, Thermodynamic Properties, and IR Spectra of Acetylene Clusters (C2H2)n=2−5

2010 ◽  
Vol 6 (10) ◽  
pp. 3190-3197 ◽  
Author(s):  
S. Karthikeyan ◽  
Han Myoung Lee ◽  
Kwang S. Kim
Keyword(s):  
Thermodynamic Properties ◽  
Ir Spectra

A Theoretical Study on the Vibrational Spectra and Thermodynamic Properties for the Derivatives of HNS with –CH3, –N3, and –NF2 Groups

2013 ◽  
Vol 742 ◽  
pp. 202-208 ◽  
Author(s):  
Gui Xiang Wang ◽  
Xue Dong Gong ◽  
He Ming Xiao
Keyword(s):  
Thermodynamic Properties ◽  
Ir Spectra ◽  
Vibrational Spectra ◽  
Electronic Structures ◽  
Theoretical Study ◽  
Vibrational Analysis ◽  
Experimental Results ◽  
Group Additivity ◽  
Good Group ◽  
Derivatives Of

The derivatives of HNS are optimized to obtain their molecular geometries and electronic structures at the DFT-B3LYP/ 6-31G* level. Their IR spectra are obtained and assigned by vibrational analysis. Compared with the experimental results, all the calculated IR data are found to be reliable. Based on the frequencies scaled by 0.96 and the principle of statistic thermodynamics, the thermodynamic properties are evaluated, which are respectively linearly related with the number of methyl, azido and difluoramino groups as well as the temperature, obviously showing good group additivity.

scholarly journals A study of the ir spectra of the copigments of malvin chloride with organic acids

2001 ◽  
Vol 66 (7) ◽  
pp. 451-462 ◽  
Author(s):  
Jasmina Dimitric-Markovic ◽  
Ubavka Mioc ◽  
Jelisavetam Baranac ◽  
Zoran Nedic
Keyword(s):  
Hydrogen Bonding ◽  
Hydrogen Bonds ◽  
Thermodynamic Properties ◽  
Organic Acids ◽  
Ir Spectra ◽  
Infrared Spectra ◽  
Molecular Structures ◽  
Oxonium Ions ◽  
Hydroxy Groups ◽  
Formed Hydrogen

The infrared spectra of the copigments of malvin with several organic acids: caffeic, ferulic, sinapic, chlorogenic, and tannic, were analyzed in order to elucidate the bonding of the molecules in the copigments. It was established that copigmentation is realized through hydrogen bonding between malvin molecules and the acids under study. The infrared spectra reveal that two groups of hydrogen bonds are formed, which include interactions of different molecular structures: hydroxy groups (bands around 3500 cm-1) and oxonium ions of the molecules (bands below 3000 cm-1). The formed hydrogen bonds were found to be of different strengths. The strengths of the hydrogen bonds were tentatively correlated with thermodynamic properties of the corresponding copigmentation reactions.

High-pressure IR-spectra and the thermodynamic properties of chloritoid

2002 ◽  
Vol 87 (5-6) ◽  
pp. 609-622 ◽  
Author(s):  
Monika Koch-Müller ◽  
Anne M. Hofmeister ◽  
Yingwei Fei ◽  
Zhenxian Liu
Keyword(s):  
High Pressure ◽  
Thermodynamic Properties ◽  
Ir Spectra

Models of Thermodynamic Properties of Prominences

1979 ◽  
Vol 44 ◽  
pp. 349-355
Author(s):  
R.W. Milkey
Keyword(s):  
Thermodynamic Properties ◽  
Mass Transport ◽  
Emission Spectrum ◽  
Thermodynamic Parameters ◽  
Working Group ◽  
Physical Processes ◽  
Theoretical Concepts ◽  
Group 3 ◽  
Observational Techniques

The focus of discussion in Working Group 3 was on the Thermodynamic Properties as determined spectroscopically, including the observational techniques and the theoretical modeling of physical processes responsible for the emission spectrum. Recent advances in observational techniques and theoretical concepts make this discussion particularly timely. It is wise to remember that the determination of thermodynamic parameters is not an end in itself and that these are interesting chiefly for what they can tell us about the energetics and mass transport in prominences.

Sign in / Sign up

Export Citation Format

Share Document