Journal of Molecular Graphics and Modelling ( IF 2.7 ) Pub Date : 2021-03-19 , DOI: 10.1016/j.jmgm.2021.107905 Olivier Holtomo 1 , Hubert Ngue'zeo 2 , Mama Nsangou 3 , Ousmanou Motapon 4
The atmospheric implication of the hydrofluoroolefines (HFO) CF2C(CH3)-CX3, X=(H,F), through the reactions with •OH radical were assessed using the M06-2X/6-311++G(df,p)//6-31+G(df,p) method. The rate coefficient was calculated over the temperature range 200–500 K, and was accurately expressed in non-Arrhenius form exp(a+bT−1+cT−2) cm3molecule−1s−1, where a, b, and c are real constants. This served to estimate the atmospheric lifetime along with the photochemical ozone creation potential (POCP), which yielded lifetimes of 0.39 and 3.53 days and POCPs of 51.00 and 3.57 for X = H and F, respectively. The radiative forcing efficiencies (RFEs) were also estimated at G96LYP/6-311G(df,p) along with the global warming potentials (GWPs). The results showed negligible impact towards global warming for the HFOs.
中文翻译:
• OH自由基与CF 2 C(CH 3)-CX 3,X = H,F的反应的大气影响的理论研究
使用M06-2X / 6-311 ++ G(*)评估了氢氟烯烃(HFO)CF 2 C(CH 3)-CX 3通过与• OH自由基的反应在大气中的含意。 df,p)// 6-31 + G(df,p)方法。在200-500 K的温度范围内计算出速率系数,并以非阿累尼乌斯形式exp(a + bT - 1 + cT - 2)cm 3分子-1 s -1精确表示,其中a,b和C是实常数。这有助于估计大气寿命以及光化学臭氧产生潜能(POCP),对于X = H和F,它们的寿命分别为0.39天和3.53天,POCP分别为51.00和3.57。辐射强迫效率(RFE)以及全球变暖潜能值(GWP)也估计为G96LYP / 6-311G(df,p)。结果表明,HFO对全球变暖的影响可忽略不计。