Computational Chemistry

This energy difference should be a measure of the C–C bond energy in cyclo- pentane. These calculations used NBO localization (t ...

The energies of the diradical and cyclopentane can be compared: 1,5-Pentanediyl (Energy before frequency calculation (i.e. witho ...

Diradical, MP2¼"195.6895856 Cyclopentane, MP2¼"195.8242116 We can use these energies, with the thermal corrections to the enthal ...

CASSCF(4,4)/6-31G* calculations using the C¼Cpandsbonding and anti- bonding orbitals led to the conclusion that the molecule can ...

necessary for accurate work. Further, transition metals (TMs) tend to fill their outer shells in a manner less than straightforw ...

that semiempirical methods like AM1 and PM3 treat only the valence electrons explicitly and in effect collapse the inner electro ...

suggests that one popular basis, the LANL2DZ (Los Alamos National Laboratory), parameterized for H to Pu, may be particularly us ...

peculiarities of d orbital electronic arrangements, in order to formulate and interpret rational structures; when a structure is ...

H€uckel method (Section 4.4). In the hands of Hoffmann, to whom we owe the EHM in its current form [ 112 ], extended H€uckel cal ...

(and a hybrid of these two): explicit solvation, that is, putting individual solvent molecules into the system, and continuum so ...

(b) Decomposition of polynitrohexaazaadamantanes in crystals: Xu X-J, Zhu W-H, Xiao H- M (2008) J Mol Struct (Theochem) 853:1. ( ...

Albery WJ, Kreevoy MM (1978) Adv Phys Org Chem 16:87 Anslyn EV, Dougherty DA (2006) Modern physical organic chemistry. Universi ...

Wang Y, Poirier RA (1998) Can J Chem 76:477 Eliel EL, Wilen SH (1994) Stereochemistry of organic compounds. Wiley, New York, p ...

Cotton FA, Wilkinson G, Gaus PL (1995) Basic inorganic chemistry, 3rd edn. Wiley, New York Cotton FA, Wilkinson G, Murillo CA, ...

(b) Actinides and relativistic core potentials (pseudopotentials). Odoh SO, Schreckenbach G, J Phys Chem A, (2010), 114:1957 Sol ...

What is the simplest singlet diradical hydrocarbon species? Which MOs would be appropriate for CASSCF calculations on (1) the r ...

v¼ Ze^2 2 e 0 nh (4.12) e¼1.602( 10 "^19 C,e 0 ¼8.854( 10 "^12 C^2 N"^1 m"^2 ,h¼6.626( 10 "^34 J.s What fraction of the speed of ...

Chapter 9 Selected Literature Highlights, Books, Websites, Software and Hardware The yeoman work in any science...is done by the ...

species is formed. However, this does not tell us whether this species is an intermediate or merely a transition state (Fig.9.2) ...

levels explored in [ 4 ] oxirene was a transition state with an imaginary ring-opening vibrational mode, functionals have been f ...