(a) For gas-phase CH3CHO, optimize the geometry at the B3LYP/6-31G* level and then use the GIAO method...
Question:
(b) The TMS GIAO shielding constants for B3LYP/6-31G* are 189.78 ppm for 13C and 32.18 for the protons. Use the results of part (a) to find the predicted proton and 13C chemical shifts relative to TMS.
(c) Look up at cheshirenmr.info the recommended linear scaling constants for the method of part (a) to get scaled chemical shift predictions. Compare these with the experimental results at riodb01 .ibase.aist.go.jp/sdbs. Ignore the effect of the solvent.
Fantastic news! We've Found the answer you've been seeking!
Step by Step Answer:
a The isotropic shielding constants in ppm are 15991 for the methyl carbon 426 for the carbonyl carb...View the full answer
Answered By
Umber Talat
I am providing full time mentoring and tutoring services in Business Finance, Contemporary issue in Global Economy, Quantitative Techniques, Principles of Marketing, strategic marketing, International Marketing, Organizational Behavior (OB), Consumer Behavior, Sales Force Management, Strategic Brand Management, Services Marketing, Integrated Marketing Communication (IMC), Principles of Management, General Management, Strategic Management, Small and Medium Enterprise Management, Innovation Management, Change Management, Knowledge Management, Strategic Planning, Operations Management, Supply Chain Management, Logistics Management, Inventory management, Total Quality Management (TQM), Productions Management, Project Management, Production Planning, Human Resource Management (HRM), Human Resource Development, Strategic HRM, Organizational Planning, Performance and Compensation Management, Recruitment and Selection, Organizational Development, Global Issues in Human Resource Management, Retail Marketing, Entrepreneurship, Entrepreneurial Marketing, International Business, Research Methods in Business, Business Communication, Business Ethics.
158+ Reviews
236+ Question Solved
Related Book For 
Question Posted:
