Conformational isomerism of methyl formate: New detections of the higher-energy trans conformer and theoretical insights

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Volume 698 (May 2025)

A&A, 698 (2025) A36

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Table 3

Outcome of the theoretical simulations in different binding sites.

Binding site	N_Total	$N_{{CH}_{3} OH}$ ${N_{{\rm{C}}{{\rm{H}}_3}{\rm{OH}}}}$	N_cis-MF^(a)	N_trans-MF^(a)	N_Nonreactive^(a)	$N_{{CH}_{3} OH} / N_{MF}$ ${N_{{\rm{C}}{{\rm{H}}_3}{\rm{OH}}}}/{N_{{\rm{MF}}}}$ ^(b,c)	N_trans-MF/N_cis-MF^(b)
High	100	$25_{- 7.7}^{+ 9.1}$ $25_{ - 7.7}^{ + 9.1}$	$19_{- 6.7}^{+ 8.5}$ $19_{ - 6.7}^{ + 8.5}$	$0_{- 0.0}^{+ 2.5}$ $0_{ - 0.0}^{ + 2.5}$	$56_{- 9.8}^{+ 9.4}$ $56_{ - 9.8}^{ + 9.4}$	1.3 ± 0.8	$0_{- 0.0}^{+ 0.1}$ $0_{ - 0.0}^{ + 0.1}$
Medium	98	$21_{- 7.1}^{+ 8.7}$ $21_{ - 7.1}^{ + 8.7}$	$27_{- 7.8}^{+ 9.1}$ $27_{ - 7.8}^{ + 9.1}$	$1_{- 0.9}^{+ 3.6}$ $1_{ - 0.9}^{ + 3.6}$	$51_{- 9.6}^{+ 9.6}$ $51_{ - 9.6}^{ + 9.6}$	0.8 ± 0.4	0.04 ± 0.1
Low	100	$49_{- 9.7}^{+ 9.7}$ $49_{ - 9.7}^{ + 9.7}$	$28_{- 8.0}^{+ 9.3}$ $28_{ - 8.0}^{ + 9.3}$	$0_{- 0.0}^{+ 2.5}$ $0_{ - 0.0}^{ + 2.5}$	$23_{- 7.4}^{+ 8.9}$ $23_{ - 7.4}^{ + 8.9}$	1.8 ± 0.7	$0_{- 0.0}^{+ 0.1}$ $0_{ - 0.0}^{ + 0.1}$

Notes. N: number of sampled binding sites, where the subscript indicates which species. ^(a)Errors obtained from a binomial distribution of outcomes (i.e., Outcome/Total number of samples) assuming a confidence interval of 95%. ^(b)Errors obtained through error propagation taking the highest value of the uncertainty in N_X. For values of 0 in the last column, we have adopted the nomenclature used for the nonsymmetric uncertainties. ^(c)The $N_{{CH}_{3} OH} / N_{MF}$ ${N_{{\rm{C}}{{\rm{H}}_3}{\rm{OH}}}}/{N_{{\rm{MF}}}}$ are only reported for our simulations of reaction 1, while in reality the observations clearly show a much higher abundance of CH₃OH over MF in this source (Rodríguez-Almeida et al. 2021a; Jiménez-Serra et al. 2022). This evinces that the main CH₃OH formation route is different from CH₃O + HCO → CH₃OH + CO: CO + 4 H → CH₃OH (Watanabe & Kouchi 2002; Jiménez-Serra et al. 2025).

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