The Standard Enthalpy of Formation of the 1-Adamantyl Cation in the Gas Phase. An Experimental and ab Initio Re-assessment
The Journal of Physical Chemistry A1999Vol. 103(38), pp. 7555–7557
Citations Over TimeTop 16% of 1999 papers
Henoc Flores, Juan Z. Dávalos, J.‐L. M. Abboud, Obis Castaño, Roberto Gomperts, Pedro E. Sánchez‐Jiménez, Rafael Notario, M.V. Roux
Abstract
The standard molar enthalpy of formation of gaseous 1-adamantyl chloride (1Cl,g) was determined experimentally by means of thermochemical techniques. Ab initio quantum-chemical calculations at the G2(MP2) level were performed on adamantyl cation (1+) and on 1Cl. Combination of these data with other experimental and computational results for adamantane (1H), isobutane (2H), tert-butyl cation (2+), and tert-butyl chloride (2Cl) provided purely experimental and purely computational, independent values for the standard enthalpy and Gibbs energy changes for reactions 1 and 2: where X = Cl. This information was used to determine a value of 162.0 ± 2.0 kcal mol-1 for the standard molar enthalpy of formation of gaseous 1+, ΔfH°m(1+,g).
Related Papers
- → Calculations of the enthalpies of formation of oxygen-containing adamantane derivatives by quantum-chemical methods(2009)7 cited
- → Enthalpy and Gibbs energy of formation of neodymium dicarbide(2001)8 cited
- → Enthalpy and thermochemistry(2018)1 cited
- → Thermochemistry of complex salts of transition metals with tetrazolyl ligands(2011)
- Determination of the Standard Enthalpy of Formation for Zn(p-tol)_2Cl_2(2000)