α, β-不饱和羰基化合物K带位置计算问题的讨论

doi:10.3866/PKU.DXHX201903017

Abstract

Abstract:

Calculation of K-band position of α, β-unsaturated carbonyl compounds is the key and difficult point in the chapter of Ultraviolet-Visible Absorption Spectroscopy in Introduction to Spectroscopy. In teaching, it is found that students always have various problems in the process of calculating K-band position, so it's hard for students to get the right results. This paper gives a detailed introduction to the calculation method and matters needing attention, where are further illustrated by examples. We will try to help students learn and master the problem of K-band position calculation.

Key words: α, β-Unsaturated carbonyl compounds, K-Band position, Calculation method, Matters needing attention

MSC2000:

Wei XIA,Haiyan LIU,Junhong QIAN,Wenqing ZHANG,Zhizhen XU,Ping HU,Yan WANG. Discussion on Calculation of K-Band Position of α, β-Unsaturated Carbonyl Compounds[J].University Chemistry, 2019, 34(9): 110-115.

母体结构	链状或六元环α, β-不饱和酮基本值	215
	五元环α, β-不饱和酮基本值	202
	α, β-不饱和醛基本值	210
	α, β-不饱和酸和酯基本值	195
共轭体系的结构改变	每增加一个共轭双键	30
	环外双键(每个)	5
	同环二烯	39
与共轭体系结构相连部分的结构改变	共轭体系烯基上取代	α	β	γ	δ及以上
	烷基	10	12	18	18
	烷氧基	35	30	17	31
	酰基	6	6	6	6
	羟基	35	30	50	50
	氯	15	12	12	12
	溴	25	30	25	25

溶剂	校正值/nm
正己烷	11
乙醚	7
二氧六环	5
氯仿	1
甲醇、乙醇	0
水	-8

母体结构	六元环α, β-不饱和酮基本值	215
共轭体系的结构改变	延伸的共轭双键2个环外双键1个同环二烯1个	30 × 2 5 39
共轭体系上取代基的贡献	β位烷基取代1个 δ位更高位置烷基取代3个	12 18 × 3
λ_max (计算值)		385
λ_max (实测值)		388

母体结构	链状α, β-不饱和酮基本值	215
共轭体系的结构改变	环外双键2个	5 × 2
共轭体系上取代基的贡献	α位烷基取代1个 β位烷基取代2个	10 12 × 2
λ_max (计算值)		259
λ_max (实测值)		258

母体结构	五元环α, β-不饱和酮基本值	202
共轭体系的结构改变	环外双键1个	5
共轭体系上取代基的贡献	β位烷基取代2个	12 × 2
λ_max (计算值)		231
λ_max (实测值)		226

Discussion on Calculation of K-Band Position of α, β-Unsaturated Carbonyl Compounds

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References 4

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母体结构共轭体系的结构改变	α, β-不饱和醛基本值延伸的共轭双键1个同环二烯1个	210 30 39
共轭体系上取代基的贡献	α位烷基取代1个 δ更高位置烷基取代1个	10 18
λ_max (计算值)		307
λ_max (实测值)		302

母体结构	α, β-不饱和酸基本值	195
共轭体系的结构改变	无	/
共轭体系上取代基的贡献	α位烷基取代1个 β位烷基取代1个	10 12
λ_max (计算值)		217
λ_max (实测值)		217

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