### Abstract

Language | English |
---|---|

Pages | 1385-1390 |

Number of pages | 5 |

Journal | Journal of Physical and Chemical Reference Data |

Volume | 35 |

Issue number | 3 |

DOIs | |

Publication status | Published - 2006 |

### Fingerprint

### Keywords

- organic compounds
- dissociation
- reaction kinetics theory
- perturbation theory
- density functional theory
- heat of formation

### Cite this

*Journal of Physical and Chemical Reference Data*,

*35*(3), 1385-1390. https://doi.org/10.1063/1.2201867

}

*Journal of Physical and Chemical Reference Data*, vol. 35, no. 3, pp. 1385-1390. https://doi.org/10.1063/1.2201867

**Evaluation of the thermodynamic data of CH3SiCI3 based on quantum chemistry calculations.** / Zeng, Q.F.; Zhang, L.T.; Xu, Y.D.; Cheng, L.F.; Yan, X.T.

Research output: Contribution to journal › Article

TY - JOUR

T1 - Evaluation of the thermodynamic data of CH3SiCI3 based on quantum chemistry calculations

AU - Zeng, Q.F.

AU - Zhang, L.T.

AU - Xu, Y.D.

AU - Cheng, L.F.

AU - Yan, X.T.

PY - 2006

Y1 - 2006

N2 - CH3SiCl3 (methyltrichlorosilane) (MTS) is one of the most important precursors for manufacturing both an oxidation resistant SiC coating and a functional SiC film by chemical vapor deposition (CVD). In order to analyze the decomposition products of MTS with a thermodynamic calculation, correct thermodynamic data must be obtained from the authoritative data sources. G3(MP2) has been applied to evaluate the thermodynamic data of MTS(gas). The calculated value of the Gibbs energy of formation, -fGm0(298.15 K)=-490.13 kJ.mol-1, compares with a value, -fGm0(298.15 K)=-468.02 kJ.mol-1 from the 4th edition of the NIST-JANAF Thermochemical Tables. Further analyses have been conducted: (1) by using G3, G3//B3LYP, and G3(MP2)//B3LYP theories; (2) by using variable scale factors for G3(MP2) theory; and (3) by investigating the accuracy of both experimental and calculated thermodynamic data. The calculated values can provide -fGm0 values for MTS above 1500 K. The final fitted equation for MTS(gas) is: -fGm0=7.5763×10-6T2+1.9649×10-1T-5.4817×102, where T is absolute temperature.

AB - CH3SiCl3 (methyltrichlorosilane) (MTS) is one of the most important precursors for manufacturing both an oxidation resistant SiC coating and a functional SiC film by chemical vapor deposition (CVD). In order to analyze the decomposition products of MTS with a thermodynamic calculation, correct thermodynamic data must be obtained from the authoritative data sources. G3(MP2) has been applied to evaluate the thermodynamic data of MTS(gas). The calculated value of the Gibbs energy of formation, -fGm0(298.15 K)=-490.13 kJ.mol-1, compares with a value, -fGm0(298.15 K)=-468.02 kJ.mol-1 from the 4th edition of the NIST-JANAF Thermochemical Tables. Further analyses have been conducted: (1) by using G3, G3//B3LYP, and G3(MP2)//B3LYP theories; (2) by using variable scale factors for G3(MP2) theory; and (3) by investigating the accuracy of both experimental and calculated thermodynamic data. The calculated values can provide -fGm0 values for MTS above 1500 K. The final fitted equation for MTS(gas) is: -fGm0=7.5763×10-6T2+1.9649×10-1T-5.4817×102, where T is absolute temperature.

KW - organic compounds

KW - dissociation

KW - reaction kinetics theory

KW - perturbation theory

KW - density functional theory

KW - heat of formation

UR - http://pubs.acs.org/journals/jpchax/index.html

UR - http://dx.doi.org/10.1063/1.2201867

U2 - 10.1063/1.2201867

DO - 10.1063/1.2201867

M3 - Article

VL - 35

SP - 1385

EP - 1390

JO - Journal of Physical and Chemical Reference Data

T2 - Journal of Physical and Chemical Reference Data

JF - Journal of Physical and Chemical Reference Data

SN - 0047-2689

IS - 3

ER -