Literature DB >> 23370789

Calculation of the Raman frequencies as a function of pressure in the solid phases II and III (III') of benzene.

Hamit Yurtseven1, Özlem Tarı.   

Abstract

We calculate here the Raman frequencies of the lattice modes A(Ag), B(B₂g) and C(B₁gB₃g) as a function of pressure at room temperature for the solid phases (II, III and III') of benzene. This calculation is performed using volume data through the mode Grüneisen parameter. It is found that our calculated frequencies of those lattice modes increase with increasing pressure, as expected. Calculated frequencies are in good agreement with the measurements of the three lattice modes for the solid phases studied in benzene.

Entities:  

Year:  2013        PMID: 23370789     DOI: 10.1007/s00894-013-1771-6

Source DB:  PubMed          Journal:  J Mol Model        ISSN: 0948-5023            Impact factor:   1.810


  3 in total

1.  Crystal Structure of Benzene II at 25 Kilobars.

Authors:  G J Piermarini; A D Mighell; C E Weir; S Block
Journal:  Science       Date:  1969-09-19       Impact factor: 47.728

2.  Polymorphism in benzene, naphthalene, and anthracene at high pressure.

Authors:  S Block; C E Weir; G J Piermarini
Journal:  Science       Date:  1970-08-07       Impact factor: 47.728

3.  Popular theoretical methods predict benzene and arenes to be nonplanar.

Authors:  Damian Moran; Andrew C Simmonett; Franklin E Leach; Wesley D Allen; Paul V R Schleyer; Henry F Schaefer
Journal:  J Am Chem Soc       Date:  2006-07-26       Impact factor: 15.419

  3 in total

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