Repulsive Potential between Nonbonded Methyl Groups

John Overend; James R. Scherer

doi:10.1364/JOSA.50.001203

Journal of the Optical Society of America
Vol. 50,
Issue 12,
pp. 1203-1207
(1960)
•https://doi.org/10.1364/JOSA.50.001203

Repulsive Potential between Nonbonded Methyl Groups

John Overend and James R. Scherer

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John Overend and James R. Scherer, "Repulsive Potential between Nonbonded Methyl Groups," J. Opt. Soc. Am. 50, 1203-1207 (1960)

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Abstract

The vibrational analysis of many molecules depends critically on our being able to supply values for some of the force constants. In particular, for many chemically interesting molecules it is important to know the repulsive force constants between two methyl groups bonded to the same atom, and we have used the known frequencies of tetramethyl carbon, silicon, germanium, tin, and lead to determine this force constant as a function of the carbon-carbon internuclear distance. Our results indicate that F_CC=∂²V(r_CC)/∂(r_CC)²=196.5 r_CC^−6.8 md/A.

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		(CH₃)₄C		(CH₃)₄Si		(CH₃)₄Ce		(CH₃)₄Sn		(CH₃)₄Pb		(CH₃)₄C^a
i		${\bar{φ}}_{i}$	σ{ ${\bar{φ}}_{i}$ }	${\bar{φ}}_{i}$	σ{ ${\bar{φ}}_{i}$ }	${\bar{φ}}_{i}$	σ{ ${\bar{φ}}_{i}$ }	${\bar{φ}}_{i}$	σ{ ${\bar{φ}}_{i}$ }	${\bar{φ}}_{i}$	σ{φ_i}	I or II
1	K_CH	4.489	⋯	4.489	⋯	4.489	⋯	4.489	⋯	4.489	⋯
2	Hα	0.496	0.014	0.478	0.003	0.475	0.020	0.492	0.027	0.495	0.013
3	Hβ	0.480	0.046	0.243	0.012	0.138	0.080	−0.019	0.122	−0.163	0.067
4	K_CX	3.125	0.580	1.793	0.072	1.466	0.358	0.977	0.405	0.723	0.177	3.440	2.474
5	H_CC	0.734	0.138	0.295	0.035	0.318	0.216	0.265	0.301	0.317	0.151	0.488	0.237
6	F_HH	0.100	⋯	0.100	⋯	0.100	⋯	0.100	⋯	0.100	⋯
7	F_HX	0.260	0.071	0.304	0.019	0.447	0.113	0.552	0.161	0.672	0.085
8	F_CC	0.309	0.117	0.148	0.020	0.0701	0.117	0.046	0.136	0.003	0.062	0.333	0.571
9	κ_X	0.108	0.139	0.097	0.026	0.087	0.156	0.073	0.255	0.108	0.132	0.040	0.015
10	κ_CH3	−0.01	⋯	−0.01	⋯	−0.01	⋯	−0.01	⋯	−0.01	⋯
	r_CC	2.515		3.083		3.233		3.560		3.756

	K_CH	H_α	H_β	K_CC	H_CC	F_α	F_β	F_CC	κ_x	κ_CH3
K_CH	0.138	11	56	81	58	−22	−84	−66	15	−53
H_α		0.028	−60	−16	−18	−59	18	18	−12	52
H_β			0.105	60	46	17	−66	−51	22	−91
K_CC				1.340	73	26	−97	−87	11	−63
H_CC					0.160	20	−69	−80	−19	−51
F_α						0.040	−26	−22	5	−18
F_β							0.260	80	−18	64
F_CC								0.155	−4	57
κ_x									0.121	−20
κ_CH3										0.038

	K_CH	H_α	H_β	K_SiC	H_CC	F_α	F_β	F_CC	κ_x	κ_CH3
K_CH	0.534	−96	99₈	99₇	−88	88	−99₈	92	03	−99₇
H_α		0.038	−97	−96	86	−95	97	−90	−02	97
H_β			1.220	99₉	−88	90	−99₉	92	02	−99₉
K_SiC				4.252	−87	90	99₉	91	02	−99₈
H_CC					0.146	−80	88	−95	15	88
F_α						0.042	−90	83	02	−90
F_β							1.383	−92	−03	99₉
F_CC								0.119	04	−92
κ_x									0.053	−02
κ_CH3										0.420

		C			Si			Ge			Sn			Pb
	i	ν_obs	$\bar{ν_{i}}$	e_i	ν_obs	$\bar{ν_{i}}$	e_i	ν_obs	$\bar{ν_{i}}$	e_i	ν_obs	$\bar{ν_{i}}$	e_i	ν_obs	$\bar{ν_{i}}$	e_i
A₁	1	2909	2911	−2	2900	2904	−4	2907	2918	−11	2912	2924	−12	2924	2933	−9
	2	1430	1400	30	1263	1259	4	1247	1241	6	1205	1195	10	1170	1158	12
	3	733	740	−7	593	593	0	558	558	0	507	507	0	459	459	0
E	4	2955	2961	−6	2957	2954	3	2980	2969	11	2988	2977	11	2996	2987	9
	5	1451	1454	−3	1418	1424	−6	1400	1429	−29	1400	1448	−48	1400	1450	−50
	6	925	966	−41	—	818	—	825	824	1	772	773	−1	700	740	−40
	7	335	335	0	199	199	0	175	175	0	145	145	0	130	129	1
F₂	8	2959	2961	−2	2957	2954	3	2981	2969	12	3000	2976	24	3000	2987	13
	9	2876	2911	−35	2900	2904	−4	2920	2918	2	2920	2924	−4	2920	2933	−13
	10	1475	1460	15	1430	1424	6	1432	1429	3	1443	1448	−5	1448	1450	−2
	11	1372	1399	−27	1250	1256	−6	1240	1241	−1	1198	1197	1	1148	1160	−12
	12	1256	1260	−4	862	860	2	828	833	−5	770	777	−7	765	742	23
	13	925	889	36	694	694	0	602	602	0	528	528	0	478	478	0
	14	418	414	4	245	245	0	195	194	1	155	154	1	140	142	−2

		(CH₃)₄C		(CH₃)₄Si		(CH₃)₄Ce		(CH₃)₄Sn		(CH₃)₄Pb		(CH₃)₄C^a
i		${\bar{φ}}_{i}$	σ{ ${\bar{φ}}_{i}$ }	${\bar{φ}}_{i}$	σ{ ${\bar{φ}}_{i}$ }	${\bar{φ}}_{i}$	σ{ ${\bar{φ}}_{i}$ }	${\bar{φ}}_{i}$	σ{ ${\bar{φ}}_{i}$ }	${\bar{φ}}_{i}$	σ{φ_i}	I or II
1	K_CH	4.489	⋯	4.489	⋯	4.489	⋯	4.489	⋯	4.489	⋯
2	Hα	0.496	0.014	0.478	0.003	0.475	0.020	0.492	0.027	0.495	0.013
3	Hβ	0.480	0.046	0.243	0.012	0.138	0.080	−0.019	0.122	−0.163	0.067
4	K_CX	3.125	0.580	1.793	0.072	1.466	0.358	0.977	0.405	0.723	0.177	3.440	2.474
5	H_CC	0.734	0.138	0.295	0.035	0.318	0.216	0.265	0.301	0.317	0.151	0.488	0.237
6	F_HH	0.100	⋯	0.100	⋯	0.100	⋯	0.100	⋯	0.100	⋯
7	F_HX	0.260	0.071	0.304	0.019	0.447	0.113	0.552	0.161	0.672	0.085
8	F_CC	0.309	0.117	0.148	0.020	0.0701	0.117	0.046	0.136	0.003	0.062	0.333	0.571
9	κ_X	0.108	0.139	0.097	0.026	0.087	0.156	0.073	0.255	0.108	0.132	0.040	0.015
10	κ_CH3	−0.01	⋯	−0.01	⋯	−0.01	⋯	−0.01	⋯	−0.01	⋯
	r_CC	2.515		3.083		3.233		3.560		3.756

Abstract

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Figures (2)

Tables (4)

Equations (5)

Journal of the Optical Society of America