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Accessibility information
Author(s):   Ramalho, S.S.; Vilela, A.FA.; Barreto, P.RP.; Gargano, R.
Title:   Theoretical rate constants for the reaction BF2+NF=BF3+N of importance in boron nitride chemistry
Journal:   Chem. Phys. Lett.
Volume:   413
Page(s):   151 - 156
Year:   2005
Reference type:   Journal article
Squib:   2005RAM/VIL151-156

Reaction:   BF2 + NFBF3 + N
Reaction order:   2
Temperature:   200 - 4000 K
Rate expression:   4.34x10-15 [cm3/molecule s] (T/298 K)2.50 e207351 [J/mole]/RT
Category:  Theory
Data type:   Transition state theory
Comments:   Geometric parameters optimized at MP2/6-31G(d) level of theory. Electronic energies are from calculations at the QCISD(t)/6-311++G(d,p) level, where the calculated heat of reaction was closest to the literature value.

The first step in the reaction is a reversible formation of a complex, followed by an irreversible step.

View full bibliographic record.

Rate constant values calculated from the Arrhenius expression:

T (K)k(T) [cm3/molecule s]
200 2.29E39
300 5.59E21
400 1.08E13
500 7.25E7
600 2.80E4
700 1.09E2
800 1.76E0
900 7.41E-2
1000 6.03E-3
1100 7.93E-4
1200 1.49E-4
1300 3.68E-5
1400 1.12E-5
1500 4.07E-6
1600 1.69E-6
1700 7.87E-7
1800 4.02E-7
1900 2.22E-7
2000 1.31E-7
2100 8.16E-8
2200 5.34E-8
2300 3.64E-8
2400 2.58E-8
2500 1.88E-8
2600 1.42E-8
2700 1.09E-8
2800 8.59E-9
2900 6.90E-9
3000 5.63E-9
3100 4.68E-9
3200 3.94E-9
3300 3.36E-9
3400 2.90E-9
3500 2.52E-9
3600 2.22E-9
3700 1.97E-9
3800 1.77E-9
3900 1.59E-9
4000 1.45E-9