The determination of the heats of combustion and the resonance energies of some substituted naphthalenes

WOS: A1996UU55300005In this study, some heats of combustion and resonance energies for 1-substituted naphthalenes have been determined. The heats of combustion of naphthalene, 1-naphthol, 1-naphthylamine, 1-methylnaphthalene, 1-fluoronaphthalene, 1-naphthylacetate and 1-naphthoic acid were determined as 1230.90 +/- 1.23, 1183.34 +/- 1.18, 1263.35 +/- 1.26, 1382.17 +/- 1.38, 1217.97 +/- 1.22, 1383.92 +/- 1.38, and 1221.49 +/- 1.22 kcal mol(-1) respectively. The resonance energies of naphthalene, 1-naphthol, 1-naphthylamine and 1-methylnaphthalene were calculated to be 74.0 +/- 1.2, 73.63 +/- 1.2, 53.5 +/- 1.3, and 95.4 +/- 1.4 kcal mol(-1) respectively

CaF: ALL SPECTRA AND ALL DYNAMICS

Author Institution: Department of Chemistry, Massachusetts Institute of Technology, Cambridge, MA 02139; Laboratoire Aim? Cotton du CNRS, Universit? de Paris Sud, F-91405 Orsay, FranceMore than 1,000 CaF rovibronic levels, spanning the range $n^{*}=5,\ v=0\ (42,500$ cm$^{-1})$ to $n^{*}=20,\ v=1\ (47,500$ cm$^{-1})$, and sampling $\ell=0(s)-5(h)$ are fitted to a quantum defect model. This model consists of two currently separate pieces: the core-penetrating $s,\ p,\ d,\ f$ series are fitted to the elements of an internuclear distance $(R)$ and energy $(E)$ dependent quantum defect matrix, $\mu(R,E)$; the core-nonpenetrating series are described by multipole $(\mu,\ Q,\ O)$ moments and polarizabilities $(\alpha,\ \gamma)$. The values of the fitted parameters agree well with $ab\ initio$ computed values. Although the fitted parameters permit calculation of all spectra and all dynamics of CaF, the physical meanings of the parameters remain obscure